(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine

C9H16ClN — CID 139340993

IUPAC(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine
SMILESCC/C=C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H16ClN/c1-4-5-6-9(10)7-11-8(2)3/h5-8,11H,4H2,1-3H3/b6-5+,9-7+
InChIKeySJQRQSQUKRWGPN-SBIWHPGTSA-N
MW173.69 g/mol
LogP3.03
Rot. Bonds4

About (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine

(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine (PubChem CID 139340993) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine
PubChem CID139340993
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine
SMILESCC/C=C/C(Cl)=C\NC(C)C
InChIInChI=1S/C9H16ClN/c1-4-5-6-9(10)7-11-8(2)3/h5-8,11H,4H2,1-3H3/b6-5+,9-7+
InChIKeySJQRQSQUKRWGPN-SBIWHPGTSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine (CID 139340993) is (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine is CC/C=C/C(Cl)=C\NC(C)C.
What is the InChIKey of (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine?
The InChIKey is SJQRQSQUKRWGPN-SBIWHPGTSA-N. The full InChI is InChI=1S/C9H16ClN/c1-4-5-6-9(10)7-11-8(2)3/h5-8,11H,4H2,1-3H3/b6-5+,9-7+.
What are the key properties of (1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine?
(1E,3E)-2-chloro-N-propan-2-ylhexa-1,3-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,3E)-2-chloro-N-propan-2-ylhexa-1,3-dien-1-amine is sourced from PubChem (CID 139340993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).