(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine

C10H18ClN — CID 135127172

IUPAC(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine
SMILESCCC/C=C\C(=C(/N)Cl)C(C)C
InChIInChI=1S/C10H18ClN/c1-4-5-6-7-9(8(2)3)10(11)12/h6-8H,4-5,12H2,1-3H3/b7-6-,10-9+
InChIKeyJANNLFCSUOCWQQ-IXWMQOLASA-N
MW187.71 g/mol
LogP3.41
Rot. Bonds4

About (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine

(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine (PubChem CID 135127172) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine
PubChem CID135127172
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine
SMILESCCC/C=C\C(=C(/N)Cl)C(C)C
InChIInChI=1S/C10H18ClN/c1-4-5-6-7-9(8(2)3)10(11)12/h6-8H,4-5,12H2,1-3H3/b7-6-,10-9+
InChIKeyJANNLFCSUOCWQQ-IXWMQOLASA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine?
The IUPAC name of (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine (CID 135127172) is (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine is CCC/C=C\C(=C(/N)Cl)C(C)C.
What is the InChIKey of (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine?
The InChIKey is JANNLFCSUOCWQQ-IXWMQOLASA-N. The full InChI is InChI=1S/C10H18ClN/c1-4-5-6-7-9(8(2)3)10(11)12/h6-8H,4-5,12H2,1-3H3/b7-6-,10-9+.
What are the key properties of (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine?
(1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine has a molecular weight of 187.71 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-chloro-2-propan-2-ylhepta-1,3-dien-1-amine is sourced from PubChem (CID 135127172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).