N-(1-chloroethyl)-2-methylbut-2-en-1-amine

C7H14ClN — CID 123635547

IUPACN-(1-chloroethyl)-2-methylbut-2-en-1-amine
SMILESCC=C(C)CNC(C)Cl
InChIInChI=1S/C7H14ClN/c1-4-6(2)5-9-7(3)8/h4,7,9H,5H2,1-3H3
InChIKeyBDLHWRCVCMPCRJ-UHFFFAOYSA-N
MW147.65 g/mol
LogP2.13
Rot. Bonds3

About N-(1-chloroethyl)-2-methylbut-2-en-1-amine

N-(1-chloroethyl)-2-methylbut-2-en-1-amine (PubChem CID 123635547) has the molecular formula C7H14ClN and a molecular weight of 147.65 g/mol. Its IUPAC name is N-(1-chloroethyl)-2-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(1-chloroethyl)-2-methylbut-2-en-1-amine
PubChem CID123635547
Molecular FormulaC7H14ClN
Molecular Weight147.65 g/mol
Exact Mass147.08
IUPAC NameN-(1-chloroethyl)-2-methylbut-2-en-1-amine
SMILESCC=C(C)CNC(C)Cl
InChIInChI=1S/C7H14ClN/c1-4-6(2)5-9-7(3)8/h4,7,9H,5H2,1-3H3
InChIKeyBDLHWRCVCMPCRJ-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethyl)-2-methylbut-2-en-1-amine?
The IUPAC name of N-(1-chloroethyl)-2-methylbut-2-en-1-amine (CID 123635547) is N-(1-chloroethyl)-2-methylbut-2-en-1-amine.
What is the SMILES notation for N-(1-chloroethyl)-2-methylbut-2-en-1-amine?
The canonical SMILES for N-(1-chloroethyl)-2-methylbut-2-en-1-amine is CC=C(C)CNC(C)Cl.
What is the InChIKey of N-(1-chloroethyl)-2-methylbut-2-en-1-amine?
The InChIKey is BDLHWRCVCMPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClN/c1-4-6(2)5-9-7(3)8/h4,7,9H,5H2,1-3H3.
What are the key properties of N-(1-chloroethyl)-2-methylbut-2-en-1-amine?
N-(1-chloroethyl)-2-methylbut-2-en-1-amine has a molecular weight of 147.65 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethyl)-2-methylbut-2-en-1-amine is sourced from PubChem (CID 123635547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).