(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine

C8H18ClN — CID 143616689

IUPAC(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](Cl)[C@@H](C)CN(C)C
InChIInChI=1S/C8H18ClN/c1-5-8(9)7(2)6-10(3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyBKABIBFULYJILP-JGVFFNPUSA-N
MW163.69 g/mol
LogP2.20
Rot. Bonds4

About (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine

(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine (PubChem CID 143616689) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine.

Molecular Properties

Compound Name(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
PubChem CID143616689
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC Name(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](Cl)[C@@H](C)CN(C)C
InChIInChI=1S/C8H18ClN/c1-5-8(9)7(2)6-10(3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyBKABIBFULYJILP-JGVFFNPUSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The IUPAC name of (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine (CID 143616689) is (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine.
What is the SMILES notation for (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The canonical SMILES for (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine is CC[C@@H](Cl)[C@@H](C)CN(C)C.
What is the InChIKey of (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The InChIKey is BKABIBFULYJILP-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18ClN/c1-5-8(9)7(2)6-10(3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine has a molecular weight of 163.69 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine is sourced from PubChem (CID 143616689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).