1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine

C13H30N4 — CID 134587942

IUPAC1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine
SMILESCC1C(NCCCN)CCCC1NCCCN
InChIInChI=1S/C13H30N4/c1-11-12(16-9-3-7-14)5-2-6-13(11)17-10-4-8-15/h11-13,16-17H,2-10,14-15H2,1H3
InChIKeySHFREFKVPBGHKS-UHFFFAOYSA-N
MW242.41 g/mol
LogP0.42
Rot. Bonds8

About 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine

1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine (PubChem CID 134587942) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine
PubChem CID134587942
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine
SMILESCC1C(NCCCN)CCCC1NCCCN
InChIInChI=1S/C13H30N4/c1-11-12(16-9-3-7-14)5-2-6-13(11)17-10-4-8-15/h11-13,16-17H,2-10,14-15H2,1H3
InChIKeySHFREFKVPBGHKS-UHFFFAOYSA-N
XLogP0.42
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine (CID 134587942) is 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine is CC1C(NCCCN)CCCC1NCCCN.
What is the InChIKey of 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine?
The InChIKey is SHFREFKVPBGHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-11-12(16-9-3-7-14)5-2-6-13(11)17-10-4-8-15/h11-13,16-17H,2-10,14-15H2,1H3.
What are the key properties of 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine?
1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine has a molecular weight of 242.41 g/mol, XLogP of 0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-aminopropyl)-2-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 134587942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).