N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline

C16H17BrClN — CID 107630771

IUPACN-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
SMILESCCC(Nc1cc(C)ccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(17)10-12)19-16-9-11(2)7-8-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyKLLDTCWCQGKXQV-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.97
Rot. Bonds4

About N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline

N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline (PubChem CID 107630771) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
PubChem CID107630771
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC NameN-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
SMILESCCC(Nc1cc(C)ccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(17)10-12)19-16-9-11(2)7-8-14(16)18/h4-10,15,19H,3H2,1-2H3
InChIKeyKLLDTCWCQGKXQV-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-[1-(3-bromophenyl)propyl]-2-methylaniline
CID 107629905
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
CID 43107792
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
N-(2-bromo-5-methylphenyl)-1-(3-bromophenyl)ethane-1,2-diamine
CID 82756852
N-[1-(3-bromophenyl)propyl]-2-ethylaniline
CID 43764541
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
2,5-dichloro-N-[1-(4-methylphenyl)propyl]aniline
CID 43098482
N-[1-(3-chlorophenyl)propyl]-2,4-dimethylaniline
CID 43108475
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)propyl]-2-(trifluoromethyl)aniline
CID 43758454
[2-[1-(3-bromophenyl)propylamino]phenyl]methanol
CID 43790534

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline (CID 107630771) is N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline is CCC(Nc1cc(C)ccc1Cl)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline?
The InChIKey is KLLDTCWCQGKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-3-15(12-5-4-6-13(17)10-12)19-16-9-11(2)7-8-14(16)18/h4-10,15,19H,3H2,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline?
N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline has a molecular weight of 338.68 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline is sourced from PubChem (CID 107630771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).