2-chlorobutane-1,4-diamine

C4H11ClN2 — CID 18330832

IUPAC2-chlorobutane-1,4-diamine
SMILESNCCC(Cl)CN
InChIInChI=1S/C4H11ClN2/c5-4(3-7)1-2-6/h4H,1-3,6-7H2
InChIKeySPQUTSJPCKQVLP-UHFFFAOYSA-N
MW122.60 g/mol
LogP-0.10
Rot. Bonds3

About 2-chlorobutane-1,4-diamine

2-chlorobutane-1,4-diamine (PubChem CID 18330832) has the molecular formula C4H11ClN2 and a molecular weight of 122.60 g/mol. Its IUPAC name is 2-chlorobutane-1,4-diamine.

Molecular Properties

Compound Name2-chlorobutane-1,4-diamine
PubChem CID18330832
Molecular FormulaC4H11ClN2
Molecular Weight122.60 g/mol
Exact Mass122.06
IUPAC Name2-chlorobutane-1,4-diamine
SMILESNCCC(Cl)CN
InChIInChI=1S/C4H11ClN2/c5-4(3-7)1-2-6/h4H,1-3,6-7H2
InChIKeySPQUTSJPCKQVLP-UHFFFAOYSA-N
XLogP-0.10
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.60
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methylpentan-1-amine
CID 90302099
(2S)-2-methylbutane-1,4-diamine
CID 51382069
3-amino-1-chloropropane-1-sulfinic acid
CID 174275377
3,5-dichlorooctadecan-1-amine;1,3,5-triazine
CID 67639154
3-fluoropentane-1,5-diamine
CID 115011093
2,3,3-trichloropropan-1-amine;hydrochloride
CID 175404226
octane-1,3,6,8-tetramine
CID 18680656
2-(aminomethyl)butane-1,1,4-triamine;azane
CID 87974080
2-bromopentane-1,5-diamine
CID 12531043
2-propan-2-ylbutane-1,4-diamine
CID 55281823
2-chloro-N-methylpentane-1,5-diamine
CID 163782242
1,3-diaminopropan-1-ol
CID 10419133

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutane-1,4-diamine?
The IUPAC name of 2-chlorobutane-1,4-diamine (CID 18330832) is 2-chlorobutane-1,4-diamine.
What is the SMILES notation for 2-chlorobutane-1,4-diamine?
The canonical SMILES for 2-chlorobutane-1,4-diamine is NCCC(Cl)CN.
What is the InChIKey of 2-chlorobutane-1,4-diamine?
The InChIKey is SPQUTSJPCKQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11ClN2/c5-4(3-7)1-2-6/h4H,1-3,6-7H2.
What are the key properties of 2-chlorobutane-1,4-diamine?
2-chlorobutane-1,4-diamine has a molecular weight of 122.60 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane-1,4-diamine is sourced from PubChem (CID 18330832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).