(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine

C15H20ClN — CID 146181562

IUPAC(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine
SMILESC=C(NCC)/C(C)=C(\C)c1cc(Cl)ccc1C
InChIInChI=1S/C15H20ClN/c1-6-17-13(5)11(3)12(4)15-9-14(16)8-7-10(15)2/h7-9,17H,5-6H2,1-4H3/b12-11+
InChIKeyKVMWOGNHJWBGMP-VAWYXSNFSA-N
MW249.78 g/mol
LogP4.57
Rot. Bonds4

About (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine

(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine (PubChem CID 146181562) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine
PubChem CID146181562
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine
SMILESC=C(NCC)/C(C)=C(\C)c1cc(Cl)ccc1C
InChIInChI=1S/C15H20ClN/c1-6-17-13(5)11(3)12(4)15-9-14(16)8-7-10(15)2/h7-9,17H,5-6H2,1-4H3/b12-11+
InChIKeyKVMWOGNHJWBGMP-VAWYXSNFSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
4-chloro-1-[(Z)-3-methylpent-1-enyl]-2-prop-1-en-2-ylbenzene
CID 135202683
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
5-chloro-2-methyl-N-[3-(methylamino)propyl]benzamide
CID 82883709
5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine
CID 67423203

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine?
The IUPAC name of (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine (CID 146181562) is (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine?
The canonical SMILES for (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine is C=C(NCC)/C(C)=C(\C)c1cc(Cl)ccc1C.
What is the InChIKey of (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine?
The InChIKey is KVMWOGNHJWBGMP-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H20ClN/c1-6-17-13(5)11(3)12(4)15-9-14(16)8-7-10(15)2/h7-9,17H,5-6H2,1-4H3/b12-11+.
What are the key properties of (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine?
(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine has a molecular weight of 249.78 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine is sourced from PubChem (CID 146181562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).