butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane

C44H76N4O — CID 172589055

IUPACbutan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane
SMILESCC.CC/C=C(/NC)C(CC)c1cc(C)nc(C2CC2)c1.CCCCN.CCCc1cc(CNC(C)C2CCC2)cc(C(=O)CC)c1CC
InChIInChI=1S/C21H33NO.C17H26N2.C4H11N.C2H6/c1-5-9-18-12-16(14-22-15(4)17-10-8-11-17)13-20(19(18)6-2)21(23)7-3;1-5-7-16(18-4)15(6-2)14-10-12(3)19-17(11-14)13-8-9-13;1-2-3-4-5;1-2/h12-13,15,17,22H,5-11,14H2,1-4H3;7,10-11,13,15,18H,5-6,8-9H2,1-4H3;2-5H2,1H3;1-2H3/b;16-7+;;
InChIKeyIQLKEIPUYVSHEE-APPDZLGESA-N
MW677.12 g/mol
LogP11.12
Rot. Bonds17

About butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane

butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane (PubChem CID 172589055) has the molecular formula C44H76N4O and a molecular weight of 677.12 g/mol. Its IUPAC name is butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane.

Molecular Properties

Compound Namebutan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane
PubChem CID172589055
Molecular FormulaC44H76N4O
Molecular Weight677.12 g/mol
Exact Mass676.60
IUPAC Namebutan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane
SMILESCC.CC/C=C(/NC)C(CC)c1cc(C)nc(C2CC2)c1.CCCCN.CCCc1cc(CNC(C)C2CCC2)cc(C(=O)CC)c1CC
InChIInChI=1S/C21H33NO.C17H26N2.C4H11N.C2H6/c1-5-9-18-12-16(14-22-15(4)17-10-8-11-17)13-20(19(18)6-2)21(23)7-3;1-5-7-16(18-4)15(6-2)14-10-12(3)19-17(11-14)13-8-9-13;1-2-3-4-5;1-2/h12-13,15,17,22H,5-11,14H2,1-4H3;7,10-11,13,15,18H,5-6,8-9H2,1-4H3;2-5H2,1H3;1-2H3/b;16-7+;;
InChIKeyIQLKEIPUYVSHEE-APPDZLGESA-N
XLogP11.12
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.12
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane with MolForge

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Launch Full Analysis

Related Compounds

4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
CID 172589000
1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-phosphanylphenyl]ethanone;1-(2-cyclopropyl-6-methyl-4-pyridinyl)-1-(oxetan-3-yl)butan-2-imine;difluoromethane;ethane;ethanimine
CID 172588948
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
CID 172589083
(1R)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81395487
(1S)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81386110
(1S)-1-cyclopentyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81386101
(1R)-1-cyclohexyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 81384303
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
(1S)-1-cyclohexyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81387895
4-[(1-cyclohexylethylamino)methyl]-2,6-dimethylphenol
CID 62405183
N-[(4-cyclobutyl-6-methylpyrimidin-2-yl)methyl]ethanamine
CID 116893201

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane?
The IUPAC name of butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane (CID 172589055) is butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane.
What is the SMILES notation for butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane?
The canonical SMILES for butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane is CC.CC/C=C(/NC)C(CC)c1cc(C)nc(C2CC2)c1.CCCCN.CCCc1cc(CNC(C)C2CCC2)cc(C(=O)CC)c1CC.
What is the InChIKey of butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane?
The InChIKey is IQLKEIPUYVSHEE-APPDZLGESA-N. The full InChI is InChI=1S/C21H33NO.C17H26N2.C4H11N.C2H6/c1-5-9-18-12-16(14-22-15(4)17-10-8-11-17)13-20(19(18)6-2)21(23)7-3;1-5-7-16(18-4)15(6-2)14-10-12(3)19-17(11-14)13-8-9-13;1-2-3-4-5;1-2/h12-13,15,17,22H,5-11,14H2,1-4H3;7,10-11,13,15,18H,5-6,8-9H2,1-4H3;2-5H2,1H3;1-2H3/b;16-7+;;.
What are the key properties of butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane?
butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane has a molecular weight of 677.12 g/mol, XLogP of 11.12, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;1-[5-[(1-cyclobutylethylamino)methyl]-2-ethyl-3-propylphenyl]propan-1-one;(E)-5-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylhept-3-en-4-amine;ethane is sourced from PubChem (CID 172589055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).