1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene

C44H58N2 — CID 143530395

IUPAC1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene
SMILESC=C(NC1CCCN(Cc2cccc(C)c2)C1)c1cccc(CC(CCC)CCC)c1.CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42N2.C15H16/c1-5-10-25(11-6-2)19-26-13-8-15-28(20-26)24(4)30-29-16-9-17-31(22-29)21-27-14-7-12-23(3)18-27;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h7-8,12-15,18,20,25,29-30H,4-6,9-11,16-17,19,21-22H2,1-3H3;3-12,15H,2H2,1H3
InChIKeyNHOVZWBYDHPKGZ-UHFFFAOYSA-N
MW614.96 g/mol
LogP11.21
Rot. Bonds14

About 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene

1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene (PubChem CID 143530395) has the molecular formula C44H58N2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene
PubChem CID143530395
Molecular FormulaC44H58N2
Molecular Weight614.96 g/mol
Exact Mass614.46
IUPAC Name1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene
SMILESC=C(NC1CCCN(Cc2cccc(C)c2)C1)c1cccc(CC(CCC)CCC)c1.CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42N2.C15H16/c1-5-10-25(11-6-2)19-26-13-8-15-28(20-26)24(4)30-29-16-9-17-31(22-29)21-27-14-7-12-23(3)18-27;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h7-8,12-15,18,20,25,29-30H,4-6,9-11,16-17,19,21-22H2,1-3H3;3-12,15H,2H2,1H3
InChIKeyNHOVZWBYDHPKGZ-UHFFFAOYSA-N
XLogP11.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83999105
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43918586
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
6-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998279
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
1-benzyl-N-(2-methylidenebutyl)piperidin-3-amine
CID 66044031
cycloheptane;N-[1-[3-[[1-(2,2-diphenylethyl)piperidin-3-yl]methyl]phenyl]ethenyl]propan-1-amine
CID 143530284
2-amino-2-[1-[(3-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982652
1-[(1-benzylpiperidin-3-yl)amino]pentan-3-ol
CID 115729123
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene?
The IUPAC name of 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene (CID 143530395) is 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene is C=C(NC1CCCN(Cc2cccc(C)c2)C1)c1cccc(CC(CCC)CCC)c1.CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene?
The InChIKey is NHOVZWBYDHPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2.C15H16/c1-5-10-25(11-6-2)19-26-13-8-15-28(20-26)24(4)30-29-16-9-17-31(22-29)21-27-14-7-12-23(3)18-27;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h7-8,12-15,18,20,25,29-30H,4-6,9-11,16-17,19,21-22H2,1-3H3;3-12,15H,2H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene?
1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene has a molecular weight of 614.96 g/mol, XLogP of 11.21, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-N-[1-[3-(2-propylpentyl)phenyl]ethenyl]piperidin-3-amine;1-phenylpropylbenzene is sourced from PubChem (CID 143530395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).