(4S)-4-propan-2-ylhexa-2,5-dien-1-amine

C9H17N — CID 90743426

IUPAC(4S)-4-propan-2-ylhexa-2,5-dien-1-amine
SMILESC=CC(C=CCN)C(C)C
InChIInChI=1S/C9H17N/c1-4-9(8(2)3)6-5-7-10/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyXLHPKXPYEPOMAI-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.96
Rot. Bonds4

About (4S)-4-propan-2-ylhexa-2,5-dien-1-amine

(4S)-4-propan-2-ylhexa-2,5-dien-1-amine (PubChem CID 90743426) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (4S)-4-propan-2-ylhexa-2,5-dien-1-amine.

Molecular Properties

Compound Name(4S)-4-propan-2-ylhexa-2,5-dien-1-amine
PubChem CID90743426
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(4S)-4-propan-2-ylhexa-2,5-dien-1-amine
SMILESC=CC(C=CCN)C(C)C
InChIInChI=1S/C9H17N/c1-4-9(8(2)3)6-5-7-10/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyXLHPKXPYEPOMAI-UHFFFAOYSA-N
XLogP1.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.96
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 (4S)-4-propan-2-ylhexa-2,5-dien-1-amine?
The IUPAC name of (4S)-4-propan-2-ylhexa-2,5-dien-1-amine (CID 90743426) is (4S)-4-propan-2-ylhexa-2,5-dien-1-amine.
What is the SMILES notation for (4S)-4-propan-2-ylhexa-2,5-dien-1-amine?
The canonical SMILES for (4S)-4-propan-2-ylhexa-2,5-dien-1-amine is C=CC(C=CCN)C(C)C.
What is the InChIKey of (4S)-4-propan-2-ylhexa-2,5-dien-1-amine?
The InChIKey is XLHPKXPYEPOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-4-9(8(2)3)6-5-7-10/h4-6,8-9H,1,7,10H2,2-3H3.
What are the key properties of (4S)-4-propan-2-ylhexa-2,5-dien-1-amine?
(4S)-4-propan-2-ylhexa-2,5-dien-1-amine has a molecular weight of 139.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-ylhexa-2,5-dien-1-amine is sourced from PubChem (CID 90743426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).