(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine

C9H18ClN — CID 107897671

IUPAC(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine
SMILESC/C=C/CN(CCCl)C(C)C
InChIInChI=1S/C9H18ClN/c1-4-5-7-11(8-6-10)9(2)3/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyDXPDMHXQBARCBV-SNAWJCMRSA-N
MW175.70 g/mol
LogP2.51
Rot. Bonds5

About (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine

(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine (PubChem CID 107897671) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine
PubChem CID107897671
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine
SMILESC/C=C/CN(CCCl)C(C)C
InChIInChI=1S/C9H18ClN/c1-4-5-7-11(8-6-10)9(2)3/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyDXPDMHXQBARCBV-SNAWJCMRSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-N-prop-2-enylpropan-2-amine;hydrochloride
CID 57349420
3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine
CID 107900968
N-(2-chloroethyl)-N-ethylpropan-2-amine
CID 13327740
(E)-N-(2-chloroethyl)-N-ethylbut-2-en-1-amine
CID 107897666
(E)-N-(piperidin-2-ylmethyl)-N-propan-2-ylbut-2-en-1-amine
CID 106632187
(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107897841
N-(2-chloroethyl)-N-(2-propylsulfonylethyl)propan-2-amine
CID 106730904
N-(2-chloroethyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]propan-2-amine
CID 112591752
N,N-bis(2-chloroethyl)-1-methoxyethanamine
CID 87908945
2-[bis(but-2-enyl)amino]butan-1-ol
CID 139612160
(Z)-N-methyl-N-propan-2-ylpent-3-en-1-amine
CID 148583476
N-but-2-enyl-N-methylbut-2-en-1-amine
CID 91131221

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine?
The IUPAC name of (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine (CID 107897671) is (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine is C/C=C/CN(CCCl)C(C)C.
What is the InChIKey of (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine?
The InChIKey is DXPDMHXQBARCBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18ClN/c1-4-5-7-11(8-6-10)9(2)3/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine?
(E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine has a molecular weight of 175.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloroethyl)-N-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 107897671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).