3,5-dichloro-N-(1-phenylbutan-2-yl)aniline

C16H17Cl2N — CID 79007274

IUPAC3,5-dichloro-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17Cl2N/c1-2-15(8-12-6-4-3-5-7-12)19-16-10-13(17)9-14(18)11-16/h3-7,9-11,15,19H,2,8H2,1H3
InChIKeyKYMLFNPXHFFJKE-UHFFFAOYSA-N
MW294.23 g/mol
LogP5.43
Rot. Bonds5

About 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline

3,5-dichloro-N-(1-phenylbutan-2-yl)aniline (PubChem CID 79007274) has the molecular formula C16H17Cl2N and a molecular weight of 294.23 g/mol. Its IUPAC name is 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-N-(1-phenylbutan-2-yl)aniline
PubChem CID79007274
Molecular FormulaC16H17Cl2N
Molecular Weight294.23 g/mol
Exact Mass293.07
IUPAC Name3,5-dichloro-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H17Cl2N/c1-2-15(8-12-6-4-3-5-7-12)19-16-10-13(17)9-14(18)11-16/h3-7,9-11,15,19H,2,8H2,1H3
InChIKeyKYMLFNPXHFFJKE-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.23
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline
CID 79007273
3-fluoro-N-(1-phenylbutan-2-yl)aniline
CID 79007275
[3-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007308
2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
CID 104726531
4-tert-butyl-N-(1-phenylbutan-2-yl)aniline
CID 79008661
2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
CID 79007429
4-chloro-N-(1,3-diphenylpropan-2-yl)aniline
CID 175391437
4-methylsulfanyl-N-(1-phenylbutan-2-yl)aniline
CID 79007433
2,6-dibromo-4-methyl-N-(1-phenylbutan-2-yl)aniline
CID 79007261
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
N-(1-phenylbutan-2-yl)-1H-indol-5-amine
CID 79007478
N-(1-phenylbutan-2-yl)-3-propoxyaniline
CID 79008834

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline?
The IUPAC name of 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline (CID 79007274) is 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline.
What is the SMILES notation for 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline?
The canonical SMILES for 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline is CCC(Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline?
The InChIKey is KYMLFNPXHFFJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N/c1-2-15(8-12-6-4-3-5-7-12)19-16-10-13(17)9-14(18)11-16/h3-7,9-11,15,19H,2,8H2,1H3.
What are the key properties of 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline?
3,5-dichloro-N-(1-phenylbutan-2-yl)aniline has a molecular weight of 294.23 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(1-phenylbutan-2-yl)aniline is sourced from PubChem (CID 79007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).