methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine

C40H64N4S — CID 144514178

IUPACmethanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
SMILESC=C(C)CCCC.C=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1.CCCN(CCC)c1ccccc1C.CN
InChIInChI=1S/C19H24N2S.C13H21N.C7H14.CH5N/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19;1-4-10-14(11-5-2)13-9-7-6-8-12(13)3;1-4-5-6-7(2)3;1-2/h7-8,11-13,20H,3-6,9-10H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;2,4-6H2,1,3H3;2H2,1H3
InChIKeyHQCWHUOFNLBGFX-UHFFFAOYSA-N
MW633.05 g/mol
LogP11.02
Rot. Bonds16

About methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine

methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine (PubChem CID 144514178) has the molecular formula C40H64N4S and a molecular weight of 633.05 g/mol. Its IUPAC name is methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine.

Molecular Properties

Compound Namemethanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
PubChem CID144514178
Molecular FormulaC40H64N4S
Molecular Weight633.05 g/mol
Exact Mass632.49
IUPAC Namemethanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
SMILESC=C(C)CCCC.C=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1.CCCN(CCC)c1ccccc1C.CN
InChIInChI=1S/C19H24N2S.C13H21N.C7H14.CH5N/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19;1-4-10-14(11-5-2)13-9-7-6-8-12(13)3;1-4-5-6-7(2)3;1-2/h7-8,11-13,20H,3-6,9-10H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;2,4-6H2,1,3H3;2H2,1H3
InChIKeyHQCWHUOFNLBGFX-UHFFFAOYSA-N
XLogP11.02
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.05
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
CID 144514179
butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
CID 144513943
4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine
CID 144514175
N-ethyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 63049222
N-ethenyl-N'-(2-methylphenyl)-N'-[5-(4-methylphenyl)hex-5-enyl]ethane-1,2-diamine
CID 137468073
N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
CID 144514343
(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene
CID 144513839
N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]propan-1-amine
CID 156841468
4-[4-(2-methyl-N-propylanilino)but-1-en-2-yl]-N-[3-(3-oxocyclohexyl)propyl]-3-(thiophen-3-ylmethylamino)benzamide
CID 123985156
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine
CID 143955283

Frequently Asked Questions

What is the IUPAC name of methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The IUPAC name of methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine (CID 144514178) is methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine.
What is the SMILES notation for methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The canonical SMILES for methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine is C=C(C)CCCC.C=C(NCCCC)c1ccc(C)c(CC(=C)c2cscn2)c1.CCCN(CCC)c1ccccc1C.CN.
What is the InChIKey of methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
The InChIKey is HQCWHUOFNLBGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S.C13H21N.C7H14.CH5N/c1-5-6-9-20-16(4)17-8-7-14(2)18(11-17)10-15(3)19-12-22-13-21-19;1-4-10-14(11-5-2)13-9-7-6-8-12(13)3;1-4-5-6-7(2)3;1-2/h7-8,11-13,20H,3-6,9-10H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;2,4-6H2,1,3H3;2H2,1H3.
What are the key properties of methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine?
methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine has a molecular weight of 633.05 g/mol, XLogP of 11.02, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine is sourced from PubChem (CID 144514178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).