3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol

C13H19BrN2O — CID 114146031

IUPAC3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
SMILESCc1cc(NCC2CCC(O)C2)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-8-4-13(11(14)6-12(8)15)16-7-9-2-3-10(17)5-9/h4,6,9-10,16-17H,2-3,5,7,15H2,1H3
InChIKeyQAEXBUSEZPKHDR-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.91
Rot. Bonds3

About 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol

3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol (PubChem CID 114146031) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
PubChem CID114146031
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
SMILESCc1cc(NCC2CCC(O)C2)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-8-4-13(11(14)6-12(8)15)16-7-9-2-3-10(17)5-9/h4,6,9-10,16-17H,2-3,5,7,15H2,1H3
InChIKeyQAEXBUSEZPKHDR-UHFFFAOYSA-N
XLogP2.91
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.91
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

3-[(2-amino-5-bromoanilino)methyl]cyclopentan-1-ol
CID 106119622
3-[[(3-amino-5-bromo-4-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 106119555
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
4-[(2-amino-4-fluoro-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120184
3-[(2-amino-4-methoxyanilino)methyl]cyclopentan-1-ol
CID 106119533
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121
3-[(2-amino-4,5-dimethoxyanilino)methyl]cyclohexan-1-ol
CID 106120053
3-[[(2-amino-3,5-dibromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 166221083
4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine
CID 107411269
2-amino-4,6-dibromo-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 106119165
5-amino-N-[(3-hydroxycyclohexyl)methyl]-2,4-dimethylbenzamide
CID 106118990
3-[[(5-bromopyrimidin-2-yl)amino]methyl]cyclopentan-1-ol
CID 103269690

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol (CID 114146031) is 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol is Cc1cc(NCC2CCC(O)C2)c(Br)cc1N.
What is the InChIKey of 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol?
The InChIKey is QAEXBUSEZPKHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-8-4-13(11(14)6-12(8)15)16-7-9-2-3-10(17)5-9/h4,6,9-10,16-17H,2-3,5,7,15H2,1H3.
What are the key properties of 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol?
3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol has a molecular weight of 299.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 114146031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).