4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline

C16H16BrN — CID 79979328

IUPAC4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
SMILESBrc1ccc(NCc2cccc(C3CC3)c2)cc1
InChIInChI=1S/C16H16BrN/c17-15-6-8-16(9-7-15)18-11-12-2-1-3-14(10-12)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2
InChIKeyBSNGRWOHORUOTF-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.94
Rot. Bonds4

About 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline

4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline (PubChem CID 79979328) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
PubChem CID79979328
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
SMILESBrc1ccc(NCc2cccc(C3CC3)c2)cc1
InChIInChI=1S/C16H16BrN/c17-15-6-8-16(9-7-15)18-11-12-2-1-3-14(10-12)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2
InChIKeyBSNGRWOHORUOTF-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979176
5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79978991
4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979060
4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82858145
3,5-dichloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79978669
2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
CID 79979126
3-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979180
1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 79979302
(1R)-1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 81354119
4-chloro-N-[(3-cyclopropylphenyl)methyl]-3-fluoroaniline
CID 79979141
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495
N-[(3-cyclopropylphenyl)methyl]-2,4,6-trifluoroaniline
CID 79983784

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline (CID 79979328) is 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline is Brc1ccc(NCc2cccc(C3CC3)c2)cc1.
What is the InChIKey of 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline?
The InChIKey is BSNGRWOHORUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c17-15-6-8-16(9-7-15)18-11-12-2-1-3-14(10-12)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2.
What are the key properties of 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline?
4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline has a molecular weight of 302.22 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline is sourced from PubChem (CID 79979328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).