3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol

C14H20ClNO — CID 82981120

IUPAC3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol
SMILESCN(Cc1c(O)cccc1Cl)CC1CCCC1
InChIInChI=1S/C14H20ClNO/c1-16(9-11-5-2-3-6-11)10-12-13(15)7-4-8-14(12)17/h4,7-8,11,17H,2-3,5-6,9-10H2,1H3
InChIKeyIPGREWFLIDHTBS-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.67
Rot. Bonds4

About 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol

3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol (PubChem CID 82981120) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol
PubChem CID82981120
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol
SMILESCN(Cc1c(O)cccc1Cl)CC1CCCC1
InChIInChI=1S/C14H20ClNO/c1-16(9-11-5-2-3-6-11)10-12-13(15)7-4-8-14(12)17/h4,7-8,11,17H,2-3,5-6,9-10H2,1H3
InChIKeyIPGREWFLIDHTBS-UHFFFAOYSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[cyclohexylmethyl(methyl)amino]methyl]aniline
CID 55242058
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 113267788
2-chloro-4-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82980683
3-chloro-2-[[methyl(morpholin-2-ylmethyl)amino]methyl]phenol
CID 113277030
2-[[[2-(aminomethyl)cyclohexyl]-methylamino]methyl]-3-chlorophenol
CID 114321103
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 82977349
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
3-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol
CID 82977771
3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
CID 55222137
2-chloro-6-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 112553641
3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
CID 82982839
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol (CID 82981120) is 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol is CN(Cc1c(O)cccc1Cl)CC1CCCC1.
What is the InChIKey of 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol?
The InChIKey is IPGREWFLIDHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-16(9-11-5-2-3-6-11)10-12-13(15)7-4-8-14(12)17/h4,7-8,11,17H,2-3,5-6,9-10H2,1H3.
What are the key properties of 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol?
3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]phenol is sourced from PubChem (CID 82981120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).