[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine

C13H18ClNO — CID 83824742

IUPAC[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine
SMILESCc1cc(Cl)ccc1C1(CN)CCOCC1
InChIInChI=1S/C13H18ClNO/c1-10-8-11(14)2-3-12(10)13(9-15)4-6-16-7-5-13/h2-3,8H,4-7,9,15H2,1H3
InChIKeyWQTMKBMBDOKVOR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.66
Rot. Bonds2

About [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine

[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine (PubChem CID 83824742) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine
PubChem CID83824742
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine
SMILESCc1cc(Cl)ccc1C1(CN)CCOCC1
InChIInChI=1S/C13H18ClNO/c1-10-8-11(14)2-3-12(10)13(9-15)4-6-16-7-5-13/h2-3,8H,4-7,9,15H2,1H3
InChIKeyWQTMKBMBDOKVOR-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-chloro-2-methylphenyl)oxolan-3-yl]ethanamine
CID 83824748
4-[1-(aminomethyl)cyclopropyl]-3-methylphenol
CID 83695876
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
[4-(3,5-dimethylphenyl)oxan-4-yl]methanamine
CID 18525387
2-[1-(aminomethyl)cyclopentyl]-5-chlorophenol
CID 131279076
1-[4-(2,4-dimethylphenyl)oxan-4-yl]-N-methylmethanamine
CID 82475681
[4-(2-ethylphenyl)oxan-4-yl]methanamine
CID 83822192
[3-(5-chloro-2-fluorophenyl)oxetan-3-yl]methanamine
CID 116829642
2-[1-(aminomethyl)cyclopentyl]-4-chlorophenol
CID 131368937
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
[1-(3-chloro-2,4-dimethylphenyl)cyclopentyl]methanamine
CID 84799020
[1-(5-chloro-4-fluoro-2-methylphenyl)cyclopentyl]methanamine
CID 117356576

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine?
The IUPAC name of [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine (CID 83824742) is [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine is Cc1cc(Cl)ccc1C1(CN)CCOCC1.
What is the InChIKey of [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine?
The InChIKey is WQTMKBMBDOKVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-8-11(14)2-3-12(10)13(9-15)4-6-16-7-5-13/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine?
[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine has a molecular weight of 239.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine is sourced from PubChem (CID 83824742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).