N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine

C16H31ClN2 — CID 107913747

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine
SMILESCN1CCCCC1CCNCC1CCCCC1CCl
InChIInChI=1S/C16H31ClN2/c1-19-11-5-4-8-16(19)9-10-18-13-15-7-3-2-6-14(15)12-17/h14-16,18H,2-13H2,1H3
InChIKeyRPYOCXAWNFIKSJ-UHFFFAOYSA-N
MW286.89 g/mol
LogP3.50
Rot. Bonds6

About N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine

N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine (PubChem CID 107913747) has the molecular formula C16H31ClN2 and a molecular weight of 286.89 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine
PubChem CID107913747
Molecular FormulaC16H31ClN2
Molecular Weight286.89 g/mol
Exact Mass286.22
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine
SMILESCN1CCCCC1CCNCC1CCCCC1CCl
InChIInChI=1S/C16H31ClN2/c1-19-11-5-4-8-16(19)9-10-18-13-15-7-3-2-6-14(15)12-17/h14-16,18H,2-13H2,1H3
InChIKeyRPYOCXAWNFIKSJ-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 64912841
N-ethyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 60685781
2-(1-methylpiperidin-2-yl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 55067022
2-(1-methylpiperidin-2-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 63712568
N-[(1-ethylpiperidin-4-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62416081
2-chloro-3-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butan-1-amine
CID 107913930
3-bromo-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
CID 107913859
2,3-dimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butan-1-amine
CID 64570931
4-iodo-N-[2-(1-methylpiperidin-2-yl)ethyl]butan-1-amine
CID 107914068
3-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]pentan-1-amine
CID 107913946
2-(chloromethyl)-1-methylpiperidine;hydrochloride
CID 12644392
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 131228052

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine (CID 107913747) is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine is CN1CCCCC1CCNCC1CCCCC1CCl.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The InChIKey is RPYOCXAWNFIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClN2/c1-19-11-5-4-8-16(19)9-10-18-13-15-7-3-2-6-14(15)12-17/h14-16,18H,2-13H2,1H3.
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine has a molecular weight of 286.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(1-methylpiperidin-2-yl)ethanamine is sourced from PubChem (CID 107913747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).