N'-(3-amino-3-chloropropyl)butane-1,4-diamine

C7H18ClN3 — CID 87134007

IUPACN'-(3-amino-3-chloropropyl)butane-1,4-diamine
SMILESNCCCCNCCC(N)Cl
InChIInChI=1S/C7H18ClN3/c8-7(10)3-6-11-5-2-1-4-9/h7,11H,1-6,9-10H2
InChIKeyANMOGBQDPDREMN-UHFFFAOYSA-N
MW179.69 g/mol
LogP0.23
Rot. Bonds7

About N'-(3-amino-3-chloropropyl)butane-1,4-diamine

N'-(3-amino-3-chloropropyl)butane-1,4-diamine (PubChem CID 87134007) has the molecular formula C7H18ClN3 and a molecular weight of 179.69 g/mol. Its IUPAC name is N'-(3-amino-3-chloropropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-amino-3-chloropropyl)butane-1,4-diamine
PubChem CID87134007
Molecular FormulaC7H18ClN3
Molecular Weight179.69 g/mol
Exact Mass179.12
IUPAC NameN'-(3-amino-3-chloropropyl)butane-1,4-diamine
SMILESNCCCCNCCC(N)Cl
InChIInChI=1S/C7H18ClN3/c8-7(10)3-6-11-5-2-1-4-9/h7,11H,1-6,9-10H2
InChIKeyANMOGBQDPDREMN-UHFFFAOYSA-N
XLogP0.23
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-(3-amino-3-chloropropyl)butane-1,4-diamine?
The IUPAC name of N'-(3-amino-3-chloropropyl)butane-1,4-diamine (CID 87134007) is N'-(3-amino-3-chloropropyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-amino-3-chloropropyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-amino-3-chloropropyl)butane-1,4-diamine is NCCCCNCCC(N)Cl.
What is the InChIKey of N'-(3-amino-3-chloropropyl)butane-1,4-diamine?
The InChIKey is ANMOGBQDPDREMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18ClN3/c8-7(10)3-6-11-5-2-1-4-9/h7,11H,1-6,9-10H2.
What are the key properties of N'-(3-amino-3-chloropropyl)butane-1,4-diamine?
N'-(3-amino-3-chloropropyl)butane-1,4-diamine has a molecular weight of 179.69 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-3-chloropropyl)butane-1,4-diamine is sourced from PubChem (CID 87134007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).