(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine

C18H22ClNO — CID 51993520

IUPAC(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-6-5-9-18(11-15)21-13-16-7-4-8-17(19)10-16/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFKAKHPFCOMYZNJ-AWEZNQCLSA-N
MW303.83 g/mol
LogP4.81
Rot. Bonds7

About (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine

(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 51993520) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID51993520
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-6-5-9-18(11-15)21-13-16-7-4-8-17(19)10-16/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFKAKHPFCOMYZNJ-AWEZNQCLSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726182
(2S)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29186893
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993
1-[3-[(3-chlorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 60881758
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245134
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
CID 61003374
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290202
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 51993520) is (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine is CC[C@H](C)NCc1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is FKAKHPFCOMYZNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-6-5-9-18(11-15)21-13-16-7-4-8-17(19)10-16/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
(2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 303.83 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[(3-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 51993520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).