1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine

C16H21ClN2 — CID 114152911

IUPAC1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine
SMILESCCC(C)(CCCl)NCc1ccc2ccccc2n1
InChIInChI=1S/C16H21ClN2/c1-3-16(2,10-11-17)18-12-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,18H,3,10-12H2,1-2H3
InChIKeyOSDRBLAMPSBVTR-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.12
Rot. Bonds6

About 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine

1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine (PubChem CID 114152911) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine
PubChem CID114152911
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine
SMILESCCC(C)(CCCl)NCc1ccc2ccccc2n1
InChIInChI=1S/C16H21ClN2/c1-3-16(2,10-11-17)18-12-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,18H,3,10-12H2,1-2H3
InChIKeyOSDRBLAMPSBVTR-UHFFFAOYSA-N
XLogP4.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine?
The IUPAC name of 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine (CID 114152911) is 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine?
The canonical SMILES for 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine is CCC(C)(CCCl)NCc1ccc2ccccc2n1.
What is the InChIKey of 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine?
The InChIKey is OSDRBLAMPSBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-3-16(2,10-11-17)18-12-14-9-8-13-6-4-5-7-15(13)19-14/h4-9,18H,3,10-12H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine?
1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine has a molecular weight of 276.81 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine is sourced from PubChem (CID 114152911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).