(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine

C13H25N — CID 89372754

IUPAC(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine
SMILESC=C(NCCCC)/C(=C\C)[C@@H](C)CC
InChIInChI=1S/C13H25N/c1-6-9-10-14-12(5)13(8-3)11(4)7-2/h8,11,14H,5-7,9-10H2,1-4H3/b13-8-/t11-/m0/s1
InChIKeyKDJRVOZFMMVSGV-LFTLCWSBSA-N
MW195.35 g/mol
LogP3.88
Rot. Bonds7

About (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine

(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine (PubChem CID 89372754) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine.

Molecular Properties

Compound Name(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine
PubChem CID89372754
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine
SMILESC=C(NCCCC)/C(=C\C)[C@@H](C)CC
InChIInChI=1S/C13H25N/c1-6-9-10-14-12(5)13(8-3)11(4)7-2/h8,11,14H,5-7,9-10H2,1-4H3/b13-8-/t11-/m0/s1
InChIKeyKDJRVOZFMMVSGV-LFTLCWSBSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine?
The IUPAC name of (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine (CID 89372754) is (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine.
What is the SMILES notation for (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine?
The canonical SMILES for (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine is C=C(NCCCC)/C(=C\C)[C@@H](C)CC.
What is the InChIKey of (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine?
The InChIKey is KDJRVOZFMMVSGV-LFTLCWSBSA-N. The full InChI is InChI=1S/C13H25N/c1-6-9-10-14-12(5)13(8-3)11(4)7-2/h8,11,14H,5-7,9-10H2,1-4H3/b13-8-/t11-/m0/s1.
What are the key properties of (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine?
(3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine has a molecular weight of 195.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S)-N-butyl-3-ethylidene-4-methylhex-1-en-2-amine is sourced from PubChem (CID 89372754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).