(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine

C9H16ClN — CID 175624735

IUPAC(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine
SMILESC=C(C)C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H16ClN/c1-7(2)5-9(10)6-11-8(3)4/h6,8,11H,1,5H2,2-4H3/b9-6+
InChIKeyDBBQOCIIQRGMBH-RMKNXTFCSA-N
MW173.69 g/mol
LogP3.03
Rot. Bonds4

About (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine

(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine (PubChem CID 175624735) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine
PubChem CID175624735
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine
SMILESC=C(C)C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H16ClN/c1-7(2)5-9(10)6-11-8(3)4/h6,8,11H,1,5H2,2-4H3/b9-6+
InChIKeyDBBQOCIIQRGMBH-RMKNXTFCSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine?
The IUPAC name of (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine (CID 175624735) is (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine.
What is the SMILES notation for (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine?
The canonical SMILES for (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine is C=C(C)C/C(Cl)=C\NC(C)C.
What is the InChIKey of (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine?
The InChIKey is DBBQOCIIQRGMBH-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H16ClN/c1-7(2)5-9(10)6-11-8(3)4/h6,8,11H,1,5H2,2-4H3/b9-6+.
What are the key properties of (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine?
(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine has a molecular weight of 173.69 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine is sourced from PubChem (CID 175624735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).