N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine

C17H22ClNO — CID 60780951

IUPACN-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)CC(NCc1ccc(Cl)o1)c1ccccc1
InChIInChI=1S/C17H22ClNO/c1-17(2,3)11-15(13-7-5-4-6-8-13)19-12-14-9-10-16(18)20-14/h4-10,15,19H,11-12H2,1-3H3
InChIKeyNPHGZUBXRVMRBR-UHFFFAOYSA-N
MW291.82 g/mol
LogP5.20
Rot. Bonds5

About N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine

N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine (PubChem CID 60780951) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
PubChem CID60780951
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
SMILESCC(C)(C)CC(NCc1ccc(Cl)o1)c1ccccc1
InChIInChI=1S/C17H22ClNO/c1-17(2,3)11-15(13-7-5-4-6-8-13)19-12-14-9-10-16(18)20-14/h4-10,15,19H,11-12H2,1-3H3
InChIKeyNPHGZUBXRVMRBR-UHFFFAOYSA-N
XLogP5.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740426
3,3,3-trifluoro-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-1-amine
CID 60961509
1-(4-bromophenyl)-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 60664059
N-(furan-3-ylmethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 63001796
3,3-dimethyl-1-phenyl-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
CID 55109666
3,3-dimethyl-1-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 62758422
N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740502
3,3-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1-phenylbutan-1-amine
CID 62133141
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951148
3,3-dimethyl-1-phenyl-N-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 61168873
(2R)-2-[(5-chlorofuran-2-yl)methylamino]propan-1-ol
CID 93318256
(2S)-2-[(5-chlorofuran-2-yl)methylamino]propan-1-ol
CID 93318255

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine (CID 60780951) is N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine is CC(C)(C)CC(NCc1ccc(Cl)o1)c1ccccc1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
The InChIKey is NPHGZUBXRVMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-17(2,3)11-15(13-7-5-4-6-8-13)19-12-14-9-10-16(18)20-14/h4-10,15,19H,11-12H2,1-3H3.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine?
N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine has a molecular weight of 291.82 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorofuran-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 60780951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).