2-tert-butyl-N-propylhexan-1-amine

C13H29N — CID 83138918

IUPAC2-tert-butyl-N-propylhexan-1-amine
SMILESCCCCC(CNCCC)C(C)(C)C
InChIInChI=1S/C13H29N/c1-6-8-9-12(13(3,4)5)11-14-10-7-2/h12,14H,6-11H2,1-5H3
InChIKeyPJJVRSQEVVBMLV-UHFFFAOYSA-N
MW199.38 g/mol
LogP3.84
Rot. Bonds7

About 2-tert-butyl-N-propylhexan-1-amine

2-tert-butyl-N-propylhexan-1-amine (PubChem CID 83138918) has the molecular formula C13H29N and a molecular weight of 199.38 g/mol. Its IUPAC name is 2-tert-butyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-tert-butyl-N-propylhexan-1-amine
PubChem CID83138918
Molecular FormulaC13H29N
Molecular Weight199.38 g/mol
Exact Mass199.23
IUPAC Name2-tert-butyl-N-propylhexan-1-amine
SMILESCCCCC(CNCCC)C(C)(C)C
InChIInChI=1S/C13H29N/c1-6-8-9-12(13(3,4)5)11-14-10-7-2/h12,14H,6-11H2,1-5H3
InChIKeyPJJVRSQEVVBMLV-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-N-propylhexan-1-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

2-tert-butyl-N-(2-methylpropyl)hexan-1-amine
CID 83138560
2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine
CID 83139123
3-ethyl-2,2-dimethylheptane
CID 20686447
3,3-dimethyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 83139215
2-(2-butoxyethyl)-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83138570
2,3-dimethyl-N-propylheptan-1-amine
CID 81015380
N,2-ditert-butylundecan-1-amine
CID 83138846
N,2-ditert-butyldodecan-1-amine
CID 83141382
6-tert-butylundecane
CID 90714582
3,3-dimethyl-N-propyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139408
2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139809
9-tert-butylhenicosane
CID 150708915

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-propylhexan-1-amine?
The IUPAC name of 2-tert-butyl-N-propylhexan-1-amine (CID 83138918) is 2-tert-butyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-tert-butyl-N-propylhexan-1-amine?
The canonical SMILES for 2-tert-butyl-N-propylhexan-1-amine is CCCCC(CNCCC)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-propylhexan-1-amine?
The InChIKey is PJJVRSQEVVBMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N/c1-6-8-9-12(13(3,4)5)11-14-10-7-2/h12,14H,6-11H2,1-5H3.
What are the key properties of 2-tert-butyl-N-propylhexan-1-amine?
2-tert-butyl-N-propylhexan-1-amine has a molecular weight of 199.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-propylhexan-1-amine is sourced from PubChem (CID 83138918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).