2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine

C13H18ClNO — CID 54797397

IUPAC2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESClc1ccc(CCNCC2CCCO2)cc1
InChIInChI=1S/C13H18ClNO/c14-12-5-3-11(4-6-12)7-8-15-10-13-2-1-9-16-13/h3-6,13,15H,1-2,7-10H2
InChIKeyZRAQOBBCMHNISS-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine

2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 54797397) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID54797397
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESClc1ccc(CCNCC2CCCO2)cc1
InChIInChI=1S/C13H18ClNO/c14-12-5-3-11(4-6-12)7-8-15-10-13-2-1-9-16-13/h3-6,13,15H,1-2,7-10H2
InChIKeyZRAQOBBCMHNISS-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2904909
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62557923
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103917
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27108901
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27108899
N-(oxan-2-ylmethyl)-2-thiophen-3-ylethanamine
CID 60976116
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine (CID 54797397) is 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine is Clc1ccc(CCNCC2CCCO2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is ZRAQOBBCMHNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-12-5-3-11(4-6-12)7-8-15-10-13-2-1-9-16-13/h3-6,13,15H,1-2,7-10H2.
What are the key properties of 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 239.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54797397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).