(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine

C11H16ClN — CID 176946288

IUPAC(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine
SMILESC=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C
InChIInChI=1S/C11H16ClN/c1-7-9(4)11(10(5)12)13(6)8(2)3/h7H,1-2,5H2,3-4,6H3/b11-9+
InChIKeyFCRFCGUUHABUPA-PKNBQFBNSA-N
MW197.71 g/mol
LogP3.66
Rot. Bonds4

About (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine

(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine (PubChem CID 176946288) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine
PubChem CID176946288
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine
SMILESC=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C
InChIInChI=1S/C11H16ClN/c1-7-9(4)11(10(5)12)13(6)8(2)3/h7H,1-2,5H2,3-4,6H3/b11-9+
InChIKeyFCRFCGUUHABUPA-PKNBQFBNSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.66
H-Bond Donors ≤ 50
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 (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine (CID 176946288) is (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine is C=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C.
What is the InChIKey of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine?
The InChIKey is FCRFCGUUHABUPA-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H16ClN/c1-7-9(4)11(10(5)12)13(6)8(2)3/h7H,1-2,5H2,3-4,6H3/b11-9+.
What are the key properties of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine?
(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine has a molecular weight of 197.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 176946288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).