2-but-1-en-2-yl-5-chloro-N-phenylaniline

C16H16ClN — CID 89037433

IUPAC2-but-1-en-2-yl-5-chloro-N-phenylaniline
SMILESC=C(CC)c1ccc(Cl)cc1Nc1ccccc1
InChIInChI=1S/C16H16ClN/c1-3-12(2)15-10-9-13(17)11-16(15)18-14-7-5-4-6-8-14/h4-11,18H,2-3H2,1H3
InChIKeyFRLQFIZGEWEPGW-UHFFFAOYSA-N
MW257.76 g/mol
LogP5.51
Rot. Bonds4

About 2-but-1-en-2-yl-5-chloro-N-phenylaniline

2-but-1-en-2-yl-5-chloro-N-phenylaniline (PubChem CID 89037433) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-but-1-en-2-yl-5-chloro-N-phenylaniline.

Molecular Properties

Compound Name2-but-1-en-2-yl-5-chloro-N-phenylaniline
PubChem CID89037433
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name2-but-1-en-2-yl-5-chloro-N-phenylaniline
SMILESC=C(CC)c1ccc(Cl)cc1Nc1ccccc1
InChIInChI=1S/C16H16ClN/c1-3-12(2)15-10-9-13(17)11-16(15)18-14-7-5-4-6-8-14/h4-11,18H,2-3H2,1H3
InChIKeyFRLQFIZGEWEPGW-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.76
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67831922
4-chloro-2-N-phenylbenzene-1,2-diamine
CID 526554
5-chloro-2-nitroso-N-phenylaniline
CID 121009978
2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
CID 70195825
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[(E)-N-anilino-C-ethylcarbonimidoyl]-4-chloro-N-methylaniline
CID 58987816
2-[(E)-pent-2-en-3-yl]-N-phenylaniline
CID 101412091
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
CID 23680234
1-[4-chloro-2-(ethylamino)phenyl]propan-1-one
CID 23619743
bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
CID 139054631

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-5-chloro-N-phenylaniline?
The IUPAC name of 2-but-1-en-2-yl-5-chloro-N-phenylaniline (CID 89037433) is 2-but-1-en-2-yl-5-chloro-N-phenylaniline.
What is the SMILES notation for 2-but-1-en-2-yl-5-chloro-N-phenylaniline?
The canonical SMILES for 2-but-1-en-2-yl-5-chloro-N-phenylaniline is C=C(CC)c1ccc(Cl)cc1Nc1ccccc1.
What is the InChIKey of 2-but-1-en-2-yl-5-chloro-N-phenylaniline?
The InChIKey is FRLQFIZGEWEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c1-3-12(2)15-10-9-13(17)11-16(15)18-14-7-5-4-6-8-14/h4-11,18H,2-3H2,1H3.
What are the key properties of 2-but-1-en-2-yl-5-chloro-N-phenylaniline?
2-but-1-en-2-yl-5-chloro-N-phenylaniline has a molecular weight of 257.76 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-5-chloro-N-phenylaniline is sourced from PubChem (CID 89037433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).