3-methylheptan-3-amine

C8H18N+ — CID 91396361

IUPAC3-methylheptan-3-amine
SMILES[CH2+]CCCC(C)(N)CC
InChIInChI=1S/C8H18N/c1-4-6-7-8(3,9)5-2/h1,4-7,9H2,2-3H3/q+1
InChIKeyJKRCNAWJFNBXEF-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.12
Rot. Bonds4

About 3-methylheptan-3-amine

3-methylheptan-3-amine (PubChem CID 91396361) has the molecular formula C8H18N+ and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylheptan-3-amine.

Molecular Properties

Compound Name3-methylheptan-3-amine
PubChem CID91396361
Molecular FormulaC8H18N+
Molecular Weight128.24 g/mol
Exact Mass128.14
IUPAC Name3-methylheptan-3-amine
SMILES[CH2+]CCCC(C)(N)CC
InChIInChI=1S/C8H18N/c1-4-6-7-8(3,9)5-2/h1,4-7,9H2,2-3H3/q+1
InChIKeyJKRCNAWJFNBXEF-UHFFFAOYSA-N
XLogP2.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methylheptan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyloctadecan-3-amine
CID 54058172
7-methoxy-3-methylheptan-3-amine
CID 104650485
2,7-dimethyloctane-1,2,7,8-tetramine
CID 54453561
2-methyloctane-1,2-diamine
CID 43519506
3,6-dimethylheptan-3-amine;ethane
CID 156844908
3-methylpentan-3-amine;piperazine
CID 158998122
1-N-(4,4-dimethylpentyl)-1-N,3-dimethylpentane-1,3-diamine
CID 170052934
1-cyclobutyl-3-methylpentan-3-amine
CID 131227584
3-methyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166780
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
3-methyl-1-(methyliminomethylideneamino)pentan-3-amine
CID 86640672
1-cyclohexyl-3-methylpentan-3-amine
CID 67766533

Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-3-amine?
The IUPAC name of 3-methylheptan-3-amine (CID 91396361) is 3-methylheptan-3-amine.
What is the SMILES notation for 3-methylheptan-3-amine?
The canonical SMILES for 3-methylheptan-3-amine is [CH2+]CCCC(C)(N)CC.
What is the InChIKey of 3-methylheptan-3-amine?
The InChIKey is JKRCNAWJFNBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N/c1-4-6-7-8(3,9)5-2/h1,4-7,9H2,2-3H3/q+1.
What are the key properties of 3-methylheptan-3-amine?
3-methylheptan-3-amine has a molecular weight of 128.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-3-amine is sourced from PubChem (CID 91396361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).