1-N'-(1-chloroethyl)ethene-1,1-diamine

C4H9ClN2 — CID 163739857

IUPAC1-N'-(1-chloroethyl)ethene-1,1-diamine
SMILESC=C(N)NC(C)Cl
InChIInChI=1S/C4H9ClN2/c1-3(5)7-4(2)6/h3,7H,2,6H2,1H3
InChIKeyLGVDMPSVMZKXDD-UHFFFAOYSA-N
MW120.58 g/mol
LogP0.59
Rot. Bonds2

About 1-N'-(1-chloroethyl)ethene-1,1-diamine

1-N'-(1-chloroethyl)ethene-1,1-diamine (PubChem CID 163739857) has the molecular formula C4H9ClN2 and a molecular weight of 120.58 g/mol. Its IUPAC name is 1-N'-(1-chloroethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-(1-chloroethyl)ethene-1,1-diamine
PubChem CID163739857
Molecular FormulaC4H9ClN2
Molecular Weight120.58 g/mol
Exact Mass120.05
IUPAC Name1-N'-(1-chloroethyl)ethene-1,1-diamine
SMILESC=C(N)NC(C)Cl
InChIInChI=1S/C4H9ClN2/c1-3(5)7-4(2)6/h3,7H,2,6H2,1H3
InChIKeyLGVDMPSVMZKXDD-UHFFFAOYSA-N
XLogP0.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-chloroethyl)oxamide
CID 175433952
N-(1-chloroethyl)carbamoyl chloride
CID 12573467
2-methylpropane;prop-1-en-2-amine
CID 174893746
(3R)-but-1-ene-2,3-diamine
CID 142167658
1,1-dichloroethane;urea
CID 158856998
ethane;propan-2-amine;prop-1-en-2-amine
CID 162282667
1,1-dichloroethane;1,1-dichloroethene;formonitrile;N-methylmethanamine
CID 173165265
(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine
CID 163641149
dichloromethylurea
CID 23083847
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
2-chloropropane;bis(N-methylmethanamine)
CID 88525662
4,4-dichloro-2,3-dimethylbut-1-ene
CID 142049943

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1-chloroethyl)ethene-1,1-diamine?
The IUPAC name of 1-N'-(1-chloroethyl)ethene-1,1-diamine (CID 163739857) is 1-N'-(1-chloroethyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-(1-chloroethyl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-(1-chloroethyl)ethene-1,1-diamine is C=C(N)NC(C)Cl.
What is the InChIKey of 1-N'-(1-chloroethyl)ethene-1,1-diamine?
The InChIKey is LGVDMPSVMZKXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClN2/c1-3(5)7-4(2)6/h3,7H,2,6H2,1H3.
What are the key properties of 1-N'-(1-chloroethyl)ethene-1,1-diamine?
1-N'-(1-chloroethyl)ethene-1,1-diamine has a molecular weight of 120.58 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1-chloroethyl)ethene-1,1-diamine is sourced from PubChem (CID 163739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).