1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine

C12H24N4 — CID 90165863

IUPAC1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILESCN(C)CCN(C)C1=CC=C(NCN)CC1
InChIInChI=1S/C12H24N4/c1-15(2)8-9-16(3)12-6-4-11(5-7-12)14-10-13/h4,6,14H,5,7-10,13H2,1-3H3
InChIKeyKSAWILPSZAHXED-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.55
Rot. Bonds6

About 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine

1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 90165863) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine
PubChem CID90165863
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILESCN(C)CCN(C)C1=CC=C(NCN)CC1
InChIInChI=1S/C12H24N4/c1-15(2)8-9-16(3)12-6-4-11(5-7-12)14-10-13/h4,6,14H,5,7-10,13H2,1-3H3
InChIKeyKSAWILPSZAHXED-UHFFFAOYSA-N
XLogP0.55
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine (CID 90165863) is 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine is CN(C)CCN(C)C1=CC=C(NCN)CC1.
What is the InChIKey of 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is KSAWILPSZAHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-15(2)8-9-16(3)12-6-4-11(5-7-12)14-10-13/h4,6,14H,5,7-10,13H2,1-3H3.
What are the key properties of 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 224.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(aminomethyl)-4-N-[2-(dimethylamino)ethyl]-4-N-methylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 90165863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).