3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

C14H18BrClN2O — CID 171257806

IUPAC3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@H](N)C2CCCCC2)c1
InChIInChI=1S/C14H17BrN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyKVETWNMUXIXATR-BTQNPOSSSA-N
MW345.67 g/mol
LogP4.03
Rot. Bonds2

About 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171257806) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
PubChem CID171257806
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@H](N)C2CCCCC2)c1
InChIInChI=1S/C14H17BrN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyKVETWNMUXIXATR-BTQNPOSSSA-N
XLogP4.03
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (CID 171257806) is 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cc(Br)c(O)c([C@H](N)C2CCCCC2)c1.
What is the InChIKey of 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is KVETWNMUXIXATR-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H17BrN2O.ClH/c15-12-7-9(8-16)6-11(14(12)18)13(17)10-4-2-1-3-5-10;/h6-7,10,13,18H,1-5,17H2;1H/t13-;/m1./s1.
What are the key properties of 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 345.67 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171257806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).