1-chlorobutane-1,4-diamine;hydrate

C4H13ClN2O — CID 87177656

IUPAC1-chlorobutane-1,4-diamine;hydrate
SMILESNCCCC(N)Cl.O
InChIInChI=1S/C4H11ClN2.H2O/c5-4(7)2-1-3-6;/h4H,1-3,6-7H2;1H2
InChIKeyFHUUBWASVCEAOM-UHFFFAOYSA-N
MW140.61 g/mol
LogP-0.58
Rot. Bonds3

About 1-chlorobutane-1,4-diamine;hydrate

1-chlorobutane-1,4-diamine;hydrate (PubChem CID 87177656) has the molecular formula C4H13ClN2O and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-chlorobutane-1,4-diamine;hydrate.

Molecular Properties

Compound Name1-chlorobutane-1,4-diamine;hydrate
PubChem CID87177656
Molecular FormulaC4H13ClN2O
Molecular Weight140.61 g/mol
Exact Mass140.07
IUPAC Name1-chlorobutane-1,4-diamine;hydrate
SMILESNCCCC(N)Cl.O
InChIInChI=1S/C4H11ClN2.H2O/c5-4(7)2-1-3-6;/h4H,1-3,6-7H2;1H2
InChIKeyFHUUBWASVCEAOM-UHFFFAOYSA-N
XLogP-0.58
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 5-0.58
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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Frequently Asked Questions

What is the IUPAC name of 1-chlorobutane-1,4-diamine;hydrate?
The IUPAC name of 1-chlorobutane-1,4-diamine;hydrate (CID 87177656) is 1-chlorobutane-1,4-diamine;hydrate.
What is the SMILES notation for 1-chlorobutane-1,4-diamine;hydrate?
The canonical SMILES for 1-chlorobutane-1,4-diamine;hydrate is NCCCC(N)Cl.O.
What is the InChIKey of 1-chlorobutane-1,4-diamine;hydrate?
The InChIKey is FHUUBWASVCEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11ClN2.H2O/c5-4(7)2-1-3-6;/h4H,1-3,6-7H2;1H2.
What are the key properties of 1-chlorobutane-1,4-diamine;hydrate?
1-chlorobutane-1,4-diamine;hydrate has a molecular weight of 140.61 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutane-1,4-diamine;hydrate is sourced from PubChem (CID 87177656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).