(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine

C10H18ClN — CID 125477284

IUPAC(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine
SMILESC#CCN(C)[C@H](CCl)CC(C)C
InChIInChI=1S/C10H18ClN/c1-5-6-12(4)10(8-11)7-9(2)3/h1,9-10H,6-8H2,2-4H3/t10-/m0/s1
InChIKeyPYCOLMJVHDKDPC-JTQLQIEISA-N
MW187.71 g/mol
LogP2.20
Rot. Bonds5

About (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine

(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine (PubChem CID 125477284) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine
PubChem CID125477284
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine
SMILESC#CCN(C)[C@H](CCl)CC(C)C
InChIInChI=1S/C10H18ClN/c1-5-6-12(4)10(8-11)7-9(2)3/h1,9-10H,6-8H2,2-4H3/t10-/m0/s1
InChIKeyPYCOLMJVHDKDPC-JTQLQIEISA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine?
The IUPAC name of (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine (CID 125477284) is (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine.
What is the SMILES notation for (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine?
The canonical SMILES for (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine is C#CCN(C)[C@H](CCl)CC(C)C.
What is the InChIKey of (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine?
The InChIKey is PYCOLMJVHDKDPC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18ClN/c1-5-6-12(4)10(8-11)7-9(2)3/h1,9-10H,6-8H2,2-4H3/t10-/m0/s1.
What are the key properties of (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine?
(2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine has a molecular weight of 187.71 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-N,4-dimethyl-N-prop-2-ynylpentan-2-amine is sourced from PubChem (CID 125477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).