2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol

C13H19ClN2O — CID 55062770

IUPAC2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
SMILESNC1CCC(NCc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C13H19ClN2O/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1,6-7,11-12,16-17H,2-5,8,15H2
InChIKeyAZSZRNHAVSVCMH-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.41
Rot. Bonds3

About 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol

2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol (PubChem CID 55062770) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
PubChem CID55062770
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
SMILESNC1CCC(NCc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C13H19ClN2O/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1,6-7,11-12,16-17H,2-5,8,15H2
InChIKeyAZSZRNHAVSVCMH-UHFFFAOYSA-N
XLogP2.41
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol
CID 79114977
4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 43317707
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693366
4-chloro-2-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
CID 28675051
4-chloro-2-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 79032255
4-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313669
4-chloro-2-[(dicyclopropylmethylamino)methyl]phenol
CID 28661137
4-chloro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278120
4-N-[(2-chlorophenyl)methyl]cyclohexane-1,4-diamine;hydrochloride
CID 66569865
N-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 65316024
4-chloro-2-[[(2-methyloxolan-3-yl)amino]methyl]phenol
CID 82726060

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol (CID 55062770) is 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol is NC1CCC(NCc2cc(Cl)ccc2O)CC1.
What is the InChIKey of 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol?
The InChIKey is AZSZRNHAVSVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c14-10-1-6-13(17)9(7-10)8-16-12-4-2-11(15)3-5-12/h1,6-7,11-12,16-17H,2-5,8,15H2.
What are the key properties of 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol?
2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol has a molecular weight of 254.76 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol is sourced from PubChem (CID 55062770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).