(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine

C6H14ClN3 — CID 163641149

IUPAC(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine
SMILESC=C(Cl)N[C@@H](C)N[C@@H](C)N
InChIInChI=1S/C6H14ClN3/c1-4(7)9-6(3)10-5(2)8/h5-6,9-10H,1,8H2,2-3H3/t5-,6+/m0/s1
InChIKeyIEIUDJRHXSWIMC-NTSWFWBYSA-N
MW163.65 g/mol
LogP0.53
Rot. Bonds4

About (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine

(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine (PubChem CID 163641149) has the molecular formula C6H14ClN3 and a molecular weight of 163.65 g/mol. Its IUPAC name is (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine.

Molecular Properties

Compound Name(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine
PubChem CID163641149
Molecular FormulaC6H14ClN3
Molecular Weight163.65 g/mol
Exact Mass163.09
IUPAC Name(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine
SMILESC=C(Cl)N[C@@H](C)N[C@@H](C)N
InChIInChI=1S/C6H14ClN3/c1-4(7)9-6(3)10-5(2)8/h5-6,9-10H,1,8H2,2-3H3/t5-,6+/m0/s1
InChIKeyIEIUDJRHXSWIMC-NTSWFWBYSA-N
XLogP0.53
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine?
The IUPAC name of (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine (CID 163641149) is (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine.
What is the SMILES notation for (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine?
The canonical SMILES for (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine is C=C(Cl)N[C@@H](C)N[C@@H](C)N.
What is the InChIKey of (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine?
The InChIKey is IEIUDJRHXSWIMC-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H14ClN3/c1-4(7)9-6(3)10-5(2)8/h5-6,9-10H,1,8H2,2-3H3/t5-,6+/m0/s1.
What are the key properties of (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine?
(1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine has a molecular weight of 163.65 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-N'-[(1S)-1-(1-chloroethenylamino)ethyl]ethane-1,1-diamine is sourced from PubChem (CID 163641149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).