4-N-(3-aminopropyl)cyclohexane-1,4-diamine

C9H21N3 — CID 19004811

IUPAC4-N-(3-aminopropyl)cyclohexane-1,4-diamine
SMILESNCCCNC1CCC(N)CC1
InChIInChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2
InChIKeyQIMPCSMJRMPRJC-UHFFFAOYSA-N
MW171.29 g/mol
LogP0.19
Rot. Bonds4

About 4-N-(3-aminopropyl)cyclohexane-1,4-diamine

4-N-(3-aminopropyl)cyclohexane-1,4-diamine (PubChem CID 19004811) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)cyclohexane-1,4-diamine
PubChem CID19004811
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name4-N-(3-aminopropyl)cyclohexane-1,4-diamine
SMILESNCCCNC1CCC(N)CC1
InChIInChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2
InChIKeyQIMPCSMJRMPRJC-UHFFFAOYSA-N
XLogP0.19
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)cyclohexane-1,4-diamine (CID 19004811) is 4-N-(3-aminopropyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)cyclohexane-1,4-diamine is NCCCNC1CCC(N)CC1.
What is the InChIKey of 4-N-(3-aminopropyl)cyclohexane-1,4-diamine?
The InChIKey is QIMPCSMJRMPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2.
What are the key properties of 4-N-(3-aminopropyl)cyclohexane-1,4-diamine?
4-N-(3-aminopropyl)cyclohexane-1,4-diamine has a molecular weight of 171.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 19004811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).