N-butyl-3-chloro-N-phenylaniline

C16H18ClN — CID 23348476

IUPACN-butyl-3-chloro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN/c1-2-3-12-18(15-9-5-4-6-10-15)16-11-7-8-14(17)13-16/h4-11,13H,2-3,12H2,1H3
InChIKeyBLTSTFXQXMWLAS-UHFFFAOYSA-N
MW259.78 g/mol
LogP5.28
Rot. Bonds5

About N-butyl-3-chloro-N-phenylaniline

N-butyl-3-chloro-N-phenylaniline (PubChem CID 23348476) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is N-butyl-3-chloro-N-phenylaniline.

Molecular Properties

Compound NameN-butyl-3-chloro-N-phenylaniline
PubChem CID23348476
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC NameN-butyl-3-chloro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN/c1-2-3-12-18(15-9-5-4-6-10-15)16-11-7-8-14(17)13-16/h4-11,13H,2-3,12H2,1H3
InChIKeyBLTSTFXQXMWLAS-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.78
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-butyl-N-phenylaniline;hydrobromide
CID 70419495
2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
CID 107084108
butane;N-octyl-N-phenylaniline
CID 175431375
3-(N-hexadecylanilino)phenol
CID 21083116
N-benzyl-3-chloro-N-phenylaniline
CID 13283792
1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
CID 64584977
N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline
CID 54564571
benzene;N-octyl-N-phenylnaphthalen-2-amine
CID 174859594
2-(N-butylanilino)-1-(3-chlorophenyl)ethanone
CID 64585605
4-N-butyl-1-N-ethyl-4-N-phenylbenzene-1,4-diamine
CID 67184223
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline
CID 115366899

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-phenylaniline?
The IUPAC name of N-butyl-3-chloro-N-phenylaniline (CID 23348476) is N-butyl-3-chloro-N-phenylaniline.
What is the SMILES notation for N-butyl-3-chloro-N-phenylaniline?
The canonical SMILES for N-butyl-3-chloro-N-phenylaniline is CCCCN(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-N-phenylaniline?
The InChIKey is BLTSTFXQXMWLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-2-3-12-18(15-9-5-4-6-10-15)16-11-7-8-14(17)13-16/h4-11,13H,2-3,12H2,1H3.
What are the key properties of N-butyl-3-chloro-N-phenylaniline?
N-butyl-3-chloro-N-phenylaniline has a molecular weight of 259.78 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-phenylaniline is sourced from PubChem (CID 23348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).