N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine

C16H25ClN2 — CID 114847307

IUPACN-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCCC(C)C1
InChIInChI=1S/C16H25ClN2/c1-3-8-18-11-14-6-7-15(17)10-16(14)19-9-4-5-13(2)12-19/h6-7,10,13,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyKCBBVJQRUYOZSI-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.08
Rot. Bonds5

About N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114847307) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114847307
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCCC(C)C1
InChIInChI=1S/C16H25ClN2/c1-3-8-18-11-14-6-7-15(17)10-16(14)19-9-4-5-13(2)12-19/h6-7,10,13,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyKCBBVJQRUYOZSI-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.08
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-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114849159
N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114851293
N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853735

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine (CID 114847307) is N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1N1CCCC(C)C1.
What is the InChIKey of N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is KCBBVJQRUYOZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-8-18-11-14-6-7-15(17)10-16(14)19-9-4-5-13(2)12-19/h6-7,10,13,18H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 280.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114847307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).