[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol

C14H21BrN2O — CID 62550934

IUPAC[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2ccc(N)cc2Br)C1
InChIInChI=1S/C14H21BrN2O/c1-10-3-2-6-14(8-10,9-18)17-13-5-4-11(16)7-12(13)15/h4-5,7,10,17-18H,2-3,6,8-9,16H2,1H3
InChIKeyBXUZCZLXTRGHKX-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.38
Rot. Bonds3

About [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol

[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol (PubChem CID 62550934) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol
PubChem CID62550934
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2ccc(N)cc2Br)C1
InChIInChI=1S/C14H21BrN2O/c1-10-3-2-6-14(8-10,9-18)17-13-5-4-11(16)7-12(13)15/h4-5,7,10,17-18H,2-3,6,8-9,16H2,1H3
InChIKeyBXUZCZLXTRGHKX-UHFFFAOYSA-N
XLogP3.38
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525701
[1-(2-amino-4-methylanilino)-3-methylcyclohexyl]methanol
CID 62552651
[1-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 80957977
[1-(2-amino-5-fluoro-4-iodoanilino)-3-methylcyclohexyl]methanol
CID 66101096
[1-[(6-amino-2-ethylpyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 80934546
1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
CID 104612733
[1-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 80957901
[1-(2-amino-6-chloroanilino)-3-methylcyclohexyl]methanol
CID 62551812
[1-(2-bromoanilino)-3-(2-methylpropyl)cyclohexyl]methanol
CID 107430203
[1-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methylcyclohexyl]methanol
CID 115320724
[1-(2-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735169
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol?
The IUPAC name of [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol (CID 62550934) is [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol?
The canonical SMILES for [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol is CC1CCCC(CO)(Nc2ccc(N)cc2Br)C1.
What is the InChIKey of [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol?
The InChIKey is BXUZCZLXTRGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-3-2-6-14(8-10,9-18)17-13-5-4-11(16)7-12(13)15/h4-5,7,10,17-18H,2-3,6,8-9,16H2,1H3.
What are the key properties of [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol?
[1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol has a molecular weight of 313.24 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-bromoanilino)-3-methylcyclohexyl]methanol is sourced from PubChem (CID 62550934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).