4-bromo-N-[cyclopropyl(phenyl)methyl]aniline

C16H16BrN — CID 63422798

IUPAC4-bromo-N-[cyclopropyl(phenyl)methyl]aniline
SMILESBrc1ccc(NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C16H16BrN/c17-14-8-10-15(11-9-14)18-16(13-6-7-13)12-4-2-1-3-5-12/h1-5,8-11,13,16,18H,6-7H2
InChIKeyJCHRQINVYDINEO-UHFFFAOYSA-N
MW302.22 g/mol
LogP5.01
Rot. Bonds4

About 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline

4-bromo-N-[cyclopropyl(phenyl)methyl]aniline (PubChem CID 63422798) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[cyclopropyl(phenyl)methyl]aniline
PubChem CID63422798
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name4-bromo-N-[cyclopropyl(phenyl)methyl]aniline
SMILESBrc1ccc(NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C16H16BrN/c17-14-8-10-15(11-9-14)18-16(13-6-7-13)12-4-2-1-3-5-12/h1-5,8-11,13,16,18H,6-7H2
InChIKeyJCHRQINVYDINEO-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.22
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[cyclopropyl(phenyl)methyl]amino]phenol
CID 61313766
4-[[cyclopropyl(phenyl)methyl]amino]benzenesulfonamide
CID 61313949
4-bromo-2-N-[cyclopropyl(phenyl)methyl]benzene-1,2-diamine
CID 135227866
4-bromo-2-chloro-N-[cyclopropyl(phenyl)methyl]aniline
CID 55197692
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]aniline
CID 63422408
4-bromo-N-[cyclopropyl(phenyl)methyl]-2,6-dimethylaniline
CID 63449062
2-[4-[[cyclopropyl(phenyl)methyl]amino]phenyl]acetamide
CID 61312189
1-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-1-phenylmethanamine
CID 61312190
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
CID 107572890
4-bromo-N-(1-cyclopropylethyl)aniline
CID 43194534
N-[cyclopropyl(phenyl)methyl]-1-benzothiophen-5-amine
CID 63434078

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline (CID 63422798) is 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline is Brc1ccc(NC(c2ccccc2)C2CC2)cc1.
What is the InChIKey of 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline?
The InChIKey is JCHRQINVYDINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c17-14-8-10-15(11-9-14)18-16(13-6-7-13)12-4-2-1-3-5-12/h1-5,8-11,13,16,18H,6-7H2.
What are the key properties of 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline?
4-bromo-N-[cyclopropyl(phenyl)methyl]aniline has a molecular weight of 302.22 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[cyclopropyl(phenyl)methyl]aniline is sourced from PubChem (CID 63422798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).