N-(2-chloroprop-2-enyl)hex-5-yn-1-amine

C9H14ClN — CID 106211664

IUPACN-(2-chloroprop-2-enyl)hex-5-yn-1-amine
SMILESC#CCCCCNCC(=C)Cl
InChIInChI=1S/C9H14ClN/c1-3-4-5-6-7-11-8-9(2)10/h1,11H,2,4-8H2
InChIKeyTXLMOOIVDFBWEV-UHFFFAOYSA-N
MW171.67 g/mol
LogP2.13
Rot. Bonds6

About N-(2-chloroprop-2-enyl)hex-5-yn-1-amine

N-(2-chloroprop-2-enyl)hex-5-yn-1-amine (PubChem CID 106211664) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)hex-5-yn-1-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)hex-5-yn-1-amine
PubChem CID106211664
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC NameN-(2-chloroprop-2-enyl)hex-5-yn-1-amine
SMILESC#CCCCCNCC(=C)Cl
InChIInChI=1S/C9H14ClN/c1-3-4-5-6-7-11-8-9(2)10/h1,11H,2,4-8H2
InChIKeyTXLMOOIVDFBWEV-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-chloroprop-2-enyl)hex-5-yn-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-phenylprop-2-enyl)hex-5-yn-1-amine
CID 106211574
4-(hex-5-ynylamino)butan-1-ol
CID 106211716
N-(2-chloroprop-2-enyl)-7-methyloctan-1-amine
CID 103604981
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
N-(2-phenylprop-2-enyl)pent-4-yn-1-amine
CID 106221350
3-(hex-5-ynylamino)propanenitrile
CID 106211843
2-(hex-5-ynylamino)-N-(2-methylpropyl)acetamide
CID 106211958
3-(hex-5-ynylamino)propanamide
CID 106211456
4-(hex-5-ynylamino)butan-2-ol
CID 106211383
N-(2,2,2-trifluoroethyl)hex-5-yn-1-amine
CID 106211409
3-[(hex-5-ynylamino)methyl]pentan-3-ol
CID 106211950

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)hex-5-yn-1-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)hex-5-yn-1-amine (CID 106211664) is N-(2-chloroprop-2-enyl)hex-5-yn-1-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)hex-5-yn-1-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)hex-5-yn-1-amine is C#CCCCCNCC(=C)Cl.
What is the InChIKey of N-(2-chloroprop-2-enyl)hex-5-yn-1-amine?
The InChIKey is TXLMOOIVDFBWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-3-4-5-6-7-11-8-9(2)10/h1,11H,2,4-8H2.
What are the key properties of N-(2-chloroprop-2-enyl)hex-5-yn-1-amine?
N-(2-chloroprop-2-enyl)hex-5-yn-1-amine has a molecular weight of 171.67 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)hex-5-yn-1-amine is sourced from PubChem (CID 106211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).