(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine

C15H24ClN — CID 166671397

IUPAC(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine
SMILESC=C(/C=C/C(C)Cl)N(CC#CCC)CC(C)C
InChIInChI=1S/C15H24ClN/c1-6-7-8-11-17(12-13(2)3)15(5)10-9-14(4)16/h9-10,13-14H,5-6,11-12H2,1-4H3/b10-9+
InChIKeyZRIXLWXLLJWGDC-MDZDMXLPSA-N
MW253.82 g/mol
LogP4.05
Rot. Bonds6

About (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine

(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine (PubChem CID 166671397) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine
PubChem CID166671397
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine
SMILESC=C(/C=C/C(C)Cl)N(CC#CCC)CC(C)C
InChIInChI=1S/C15H24ClN/c1-6-7-8-11-17(12-13(2)3)15(5)10-9-14(4)16/h9-10,13-14H,5-6,11-12H2,1-4H3/b10-9+
InChIKeyZRIXLWXLLJWGDC-MDZDMXLPSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine?
The IUPAC name of (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine (CID 166671397) is (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine.
What is the SMILES notation for (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine?
The canonical SMILES for (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine is C=C(/C=C/C(C)Cl)N(CC#CCC)CC(C)C.
What is the InChIKey of (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine?
The InChIKey is ZRIXLWXLLJWGDC-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H24ClN/c1-6-7-8-11-17(12-13(2)3)15(5)10-9-14(4)16/h9-10,13-14H,5-6,11-12H2,1-4H3/b10-9+.
What are the key properties of (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine?
(3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine has a molecular weight of 253.82 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-N-(2-methylpropyl)-N-pent-2-ynylhexa-1,3-dien-2-amine is sourced from PubChem (CID 166671397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).