4-ethylheptane-3,3-diamine

C9H22N2 — CID 87457758

IUPAC4-ethylheptane-3,3-diamine
SMILESCCCC(CC)C(N)(N)CC
InChIInChI=1S/C9H22N2/c1-4-7-8(5-2)9(10,11)6-3/h8H,4-7,10-11H2,1-3H3
InChIKeyYOBZAGSEGSYCBJ-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.84
Rot. Bonds5

About 4-ethylheptane-3,3-diamine

4-ethylheptane-3,3-diamine (PubChem CID 87457758) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is 4-ethylheptane-3,3-diamine.

Molecular Properties

Compound Name4-ethylheptane-3,3-diamine
PubChem CID87457758
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC Name4-ethylheptane-3,3-diamine
SMILESCCCC(CC)C(N)(N)CC
InChIInChI=1S/C9H22N2/c1-4-7-8(5-2)9(10,11)6-3/h8H,4-7,10-11H2,1-3H3
InChIKeyYOBZAGSEGSYCBJ-UHFFFAOYSA-N
XLogP1.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylnonane-3,3-diamine
CID 168918748
3,4-diethylheptan-3-ylphosphane;hydrobromide
CID 173000977
3,4-diethylnonan-3-amine;hydrobromide
CID 173157604
3,4-diethylnonan-3-amine;hydrochloride
CID 173157621
3-ethyl-2,2-difluorohexane
CID 155700319
3,4-diethylundecan-3-amine;hydrobromide
CID 173157515
4-amino-5-propyloctan-4-ol
CID 18625026
4-(aminomethyl)-3-ethylheptan-3-ol
CID 79416340
4-ethyl-3,3-dimethylhept-1-yne
CID 143369467
(5-ethyl-4-propyloctan-4-yl)phosphane;hydroiodide
CID 173445648
4-amino-5-propyloctan-4-ol;hydrochloride
CID 173241712
5-ethyl-4-propyloctan-4-amine;prop-2-enoic acid
CID 173151143

Frequently Asked Questions

What is the IUPAC name of 4-ethylheptane-3,3-diamine?
The IUPAC name of 4-ethylheptane-3,3-diamine (CID 87457758) is 4-ethylheptane-3,3-diamine.
What is the SMILES notation for 4-ethylheptane-3,3-diamine?
The canonical SMILES for 4-ethylheptane-3,3-diamine is CCCC(CC)C(N)(N)CC.
What is the InChIKey of 4-ethylheptane-3,3-diamine?
The InChIKey is YOBZAGSEGSYCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-4-7-8(5-2)9(10,11)6-3/h8H,4-7,10-11H2,1-3H3.
What are the key properties of 4-ethylheptane-3,3-diamine?
4-ethylheptane-3,3-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylheptane-3,3-diamine is sourced from PubChem (CID 87457758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).