4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine

C14H32N2 — CID 91395306

IUPAC4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine
SMILESCCC(N)(CC)CCCNC(C)(CC)CC
InChIInChI=1S/C14H32N2/c1-6-13(5,7-2)16-12-10-11-14(15,8-3)9-4/h16H,6-12,15H2,1-5H3
InChIKeyDZYAFJYDEKJZIG-UHFFFAOYSA-N
MW228.42 g/mol
LogP3.45
Rot. Bonds9

About 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine

4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine (PubChem CID 91395306) has the molecular formula C14H32N2 and a molecular weight of 228.42 g/mol. Its IUPAC name is 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine.

Molecular Properties

Compound Name4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine
PubChem CID91395306
Molecular FormulaC14H32N2
Molecular Weight228.42 g/mol
Exact Mass228.26
IUPAC Name4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine
SMILESCCC(N)(CC)CCCNC(C)(CC)CC
InChIInChI=1S/C14H32N2/c1-6-13(5,7-2)16-12-10-11-14(15,8-3)9-4/h16H,6-12,15H2,1-5H3
InChIKeyDZYAFJYDEKJZIG-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylheptan-3-amine
CID 12708037
3-ethyloctan-3-amine
CID 19350108
N-[(3R)-3-methylhexan-3-yl]dodecan-1-amine
CID 163587964
3-ethylpentane-1,3-diamine
CID 22019015
3-methyl-3-(4,4,4-trifluorobutylamino)pentan-1-ol
CID 106175291
3-ethylnonadecan-3-amine
CID 19028625
3-methyl-N-(4-methylpentyl)pentan-3-amine
CID 102672207
2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride
CID 173205667
4-(3-methylpentan-3-ylamino)butanenitrile
CID 103746698
3-ethyltetracosan-3-amine;hydrochloride
CID 173207893
N'-hydroxy-4-(3-methylpentan-3-ylamino)butanimidamide
CID 106329372
6-ethylundecan-6-amine
CID 173250227

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine?
The IUPAC name of 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine (CID 91395306) is 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine.
What is the SMILES notation for 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine?
The canonical SMILES for 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine is CCC(N)(CC)CCCNC(C)(CC)CC.
What is the InChIKey of 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine?
The InChIKey is DZYAFJYDEKJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2/c1-6-13(5,7-2)16-12-10-11-14(15,8-3)9-4/h16H,6-12,15H2,1-5H3.
What are the key properties of 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine?
4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine has a molecular weight of 228.42 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-N-(3-methylpentan-3-yl)hexane-1,4-diamine is sourced from PubChem (CID 91395306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).