1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine

C14H20ClNO — CID 106868732

IUPAC1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine
SMILESCc1ccc(CC(N)CC2CCOC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-10-2-3-12(14(15)6-10)8-13(16)7-11-4-5-17-9-11/h2-3,6,11,13H,4-5,7-9,16H2,1H3
InChIKeyXVHNPGXOFFCQIE-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.94
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine

1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine (PubChem CID 106868732) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine
PubChem CID106868732
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine
SMILESCc1ccc(CC(N)CC2CCOC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-10-2-3-12(14(15)6-10)8-13(16)7-11-4-5-17-9-11/h2-3,6,11,13H,4-5,7-9,16H2,1H3
InChIKeyXVHNPGXOFFCQIE-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-(oxolan-3-yl)propan-2-amine
CID 114856901
1-(2-chloro-4-methylphenyl)-3-(oxan-2-yl)propan-2-amine
CID 106866342
1-(2,4-difluorophenyl)-3-(oxolan-3-yl)propan-2-amine
CID 103986773
1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-one
CID 106867100
[2-(2-chloro-4-methylphenyl)-1-(oxan-4-yl)ethyl]hydrazine
CID 106868666
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
2-(2-chloro-4-methylphenyl)-1-cyclobutylethanamine
CID 106867704
2-(2-chloro-4-methylphenyl)-1-cyclopentylethanamine
CID 106866447
2-(2-chloro-4-methylphenyl)-1-cyclohexylethanamine
CID 106866830
1-(2-chloro-4-methylphenyl)-3-(3,5-dimethylphenyl)propan-2-amine
CID 106868091
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
CID 106867257
2-(2-chloro-4-methylphenyl)-1-(oxan-4-yl)ethanone
CID 106865356

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine (CID 106868732) is 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine is Cc1ccc(CC(N)CC2CCOC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine?
The InChIKey is XVHNPGXOFFCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-2-3-12(14(15)6-10)8-13(16)7-11-4-5-17-9-11/h2-3,6,11,13H,4-5,7-9,16H2,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine?
1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine has a molecular weight of 253.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(oxolan-3-yl)propan-2-amine is sourced from PubChem (CID 106868732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).