3-chloro-3-ethylheptan-4-amine

C9H20ClN — CID 174496407

IUPAC3-chloro-3-ethylheptan-4-amine
SMILESCCCC(N)C(Cl)(CC)CC
InChIInChI=1S/C9H20ClN/c1-4-7-8(11)9(10,5-2)6-3/h8H,4-7,11H2,1-3H3
InChIKeyAWIKKGSYSYDYPO-UHFFFAOYSA-N
MW177.72 g/mol
LogP2.91
Rot. Bonds5

About 3-chloro-3-ethylheptan-4-amine

3-chloro-3-ethylheptan-4-amine (PubChem CID 174496407) has the molecular formula C9H20ClN and a molecular weight of 177.72 g/mol. Its IUPAC name is 3-chloro-3-ethylheptan-4-amine.

Molecular Properties

Compound Name3-chloro-3-ethylheptan-4-amine
PubChem CID174496407
Molecular FormulaC9H20ClN
Molecular Weight177.72 g/mol
Exact Mass177.13
IUPAC Name3-chloro-3-ethylheptan-4-amine
SMILESCCCC(N)C(Cl)(CC)CC
InChIInChI=1S/C9H20ClN/c1-4-7-8(11)9(10,5-2)6-3/h8H,4-7,11H2,1-3H3
InChIKeyAWIKKGSYSYDYPO-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,1,1-trifluoropentan-2-amine
CID 56604220
2,2,3-trimethylheptane-3,4-diamine
CID 23202047
3-ethoxy-3-methylheptan-4-amine
CID 116758519
2-chloro-1-ethoxy-2-ethylbutan-1-amine
CID 22618234
(3S)-2-ethoxy-2-methylhexan-3-amine
CID 104932360
(4R,5R)-octane-4,5-diamine
CID 13138963
4-aminoheptane-1,3,3-triol
CID 140684101
4-amino-5-methylnonane-5-thiol
CID 146564263
1,1,2,2-tetrachloroethane;1,1,1-trichloropropane
CID 18956861
butane-1,1-diamine;platinum
CID 88509821
butane-1,1-diamine;copper
CID 158312531
azane;heptan-4-amine
CID 118430725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-ethylheptan-4-amine?
The IUPAC name of 3-chloro-3-ethylheptan-4-amine (CID 174496407) is 3-chloro-3-ethylheptan-4-amine.
What is the SMILES notation for 3-chloro-3-ethylheptan-4-amine?
The canonical SMILES for 3-chloro-3-ethylheptan-4-amine is CCCC(N)C(Cl)(CC)CC.
What is the InChIKey of 3-chloro-3-ethylheptan-4-amine?
The InChIKey is AWIKKGSYSYDYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClN/c1-4-7-8(11)9(10,5-2)6-3/h8H,4-7,11H2,1-3H3.
What are the key properties of 3-chloro-3-ethylheptan-4-amine?
3-chloro-3-ethylheptan-4-amine has a molecular weight of 177.72 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-ethylheptan-4-amine is sourced from PubChem (CID 174496407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).