2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride

C17H29ClN2O — CID 171217400

IUPAC2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)C2CCCCC2)c(O)c1.Cl
InChIInChI=1S/C17H28N2O.ClH/c1-3-19(4-2)14-10-11-15(16(20)12-14)17(18)13-8-6-5-7-9-13;/h10-13,17,20H,3-9,18H2,1-2H3;1H/t17-;/m0./s1
InChIKeyNLTYICWXKITGLU-LMOVPXPDSA-N
MW312.89 g/mol
LogP4.24
Rot. Bonds5

About 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride

2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride (PubChem CID 171217400) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride
PubChem CID171217400
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)C2CCCCC2)c(O)c1.Cl
InChIInChI=1S/C17H28N2O.ClH/c1-3-19(4-2)14-10-11-15(16(20)12-14)17(18)13-8-6-5-7-9-13;/h10-13,17,20H,3-9,18H2,1-2H3;1H/t17-;/m0./s1
InChIKeyNLTYICWXKITGLU-LMOVPXPDSA-N
XLogP4.24
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(cyclopentyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171197889
2-[(1S)-1-amino-2-cyclopropylethyl]-5-(diethylamino)phenol
CID 171217385
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
2-[(R)-amino(cyclopentyl)methyl]-5-methoxyphenol;hydrochloride
CID 171200665
2-[(R)-amino(cyclobutyl)methyl]-5-methylphenol
CID 130606689
2-[(R)-amino(cyclobutyl)methyl]-5-fluorophenol
CID 131076706
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
4-[(R)-amino(cyclopropyl)methyl]benzene-1,3-diol;hydrochloride
CID 171200126
4-[(R)-amino(cyclohexyl)methyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212641
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
CID 171266478
2-[(R)-amino(cyclohexyl)methyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214482

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride (CID 171217400) is 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride is CCN(CC)c1ccc([C@@H](N)C2CCCCC2)c(O)c1.Cl.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride?
The InChIKey is NLTYICWXKITGLU-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H28N2O.ClH/c1-3-19(4-2)14-10-11-15(16(20)12-14)17(18)13-8-6-5-7-9-13;/h10-13,17,20H,3-9,18H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride?
2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride has a molecular weight of 312.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride is sourced from PubChem (CID 171217400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).