4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine

C16H17BrN2 — CID 135227866

IUPAC4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H17BrN2/c17-13-8-9-14(18)15(10-13)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7,18H2
InChIKeyPDLFXEHUYWSBPR-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine

4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine (PubChem CID 135227866) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine
PubChem CID135227866
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H17BrN2/c17-13-8-9-14(18)15(10-13)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7,18H2
InChIKeyPDLFXEHUYWSBPR-UHFFFAOYSA-N
XLogP4.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-[cyclopropyl(phenyl)methyl]aniline
CID 55197692
4-bromo-N-[cyclopropyl(phenyl)methyl]aniline
CID 63422798
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
2-bromo-N-[cyclopropyl(phenyl)methyl]-5-fluoroaniline
CID 107633312
4-bromo-N-[cyclopropyl(phenyl)methyl]-2,6-dimethylaniline
CID 63449062
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
[cyclopropyl(phenyl)methyl]hydrazine
CID 53403097
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methoxyaniline
CID 63454650
N-[cyclopropyl(phenyl)methyl]-2-(trifluoromethyl)aniline
CID 63418971
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-phenylmethanamine
CID 43233418
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
CID 43759747
N-[cyclopropyl(phenyl)methyl]-1-(2,4-dibromophenyl)ethanamine
CID 60781974

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine (CID 135227866) is 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine is Nc1ccc(Br)cc1NC(c1ccccc1)C1CC1.
What is the InChIKey of 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine?
The InChIKey is PDLFXEHUYWSBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-13-8-9-14(18)15(10-13)19-16(12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12,16,19H,6-7,18H2.
What are the key properties of 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine has a molecular weight of 317.23 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 135227866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).