(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine

C14H16ClNO — CID 106816999

IUPAC(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1ccc(CN[C@@H](C)c2ccco2)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-10-5-6-12(8-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1
InChIKeyJESPSTOXEJYWHM-NSHDSACASA-N
MW249.74 g/mol
LogP4.09
Rot. Bonds4

About (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 106816999) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID106816999
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1ccc(CN[C@@H](C)c2ccco2)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-10-5-6-12(8-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1
InChIKeyJESPSTOXEJYWHM-NSHDSACASA-N
XLogP4.09
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(3,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403339
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
1-(furan-2-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43181990
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-yl)ethanamine
CID 28643569
[3-[[1-(furan-2-yl)ethylamino]methyl]phenyl]methanol
CID 103781809
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
N-[(4-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43178684
(1S)-1-(furan-2-yl)-N-[(2-methylquinolin-6-yl)methyl]ethanamine
CID 105378594
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
N-[(2,5-dimethylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 60664695

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine (CID 106816999) is (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine is Cc1ccc(CN[C@@H](C)c2ccco2)cc1Cl.
What is the InChIKey of (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is JESPSTOXEJYWHM-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10-5-6-12(8-13(10)15)9-16-11(2)14-4-3-7-17-14/h3-8,11,16H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 249.74 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chloro-4-methylphenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 106816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).