N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine

C16H25ClN2 — CID 107096728

IUPACN-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCc1c(Cl)cccc1CNCCCN1CCCCC1
InChIInChI=1S/C16H25ClN2/c1-14-15(7-5-8-16(14)17)13-18-9-6-12-19-10-3-2-4-11-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyGWSKDXIIOISVBF-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.61
Rot. Bonds6

About N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine

N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine (PubChem CID 107096728) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
PubChem CID107096728
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCc1c(Cl)cccc1CNCCCN1CCCCC1
InChIInChI=1S/C16H25ClN2/c1-14-15(7-5-8-16(14)17)13-18-9-6-12-19-10-3-2-4-11-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyGWSKDXIIOISVBF-UHFFFAOYSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(2-methyl-3-pyridinyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112689529
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
N-(1H-indol-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62999922
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
3-pyrrolidin-1-yl-N-(quinoxalin-5-ylmethyl)propan-1-amine
CID 104614273

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine (CID 107096728) is N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine is Cc1c(Cl)cccc1CNCCCN1CCCCC1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The InChIKey is GWSKDXIIOISVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-14-15(7-5-8-16(14)17)13-18-9-6-12-19-10-3-2-4-11-19/h5,7-8,18H,2-4,6,9-13H2,1H3.
What are the key properties of N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine has a molecular weight of 280.84 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 107096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).