1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol

C15H23BrN2O — CID 65115736

IUPAC1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H23BrN2O/c1-14(2)5-7-15(19,8-6-14)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18-19H,5-8,10,17H2,1-2H3
InChIKeyZFSUNWPNBHYRAH-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.77
Rot. Bonds3

About 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol

1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 65115736) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID65115736
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ccc(Br)cc2N)CC1
InChIInChI=1S/C15H23BrN2O/c1-14(2)5-7-15(19,8-6-14)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18-19H,5-8,10,17H2,1-2H3
InChIKeyZFSUNWPNBHYRAH-UHFFFAOYSA-N
XLogP3.77
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol (CID 65115736) is 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNc2ccc(Br)cc2N)CC1.
What is the InChIKey of 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is ZFSUNWPNBHYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-14(2)5-7-15(19,8-6-14)10-18-13-4-3-11(16)9-12(13)17/h3-4,9,18-19H,5-8,10,17H2,1-2H3.
What are the key properties of 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 327.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-bromoanilino)methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 65115736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).