(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine

C18H22ClNO — CID 40726660

IUPAC(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-8-10-17(11-9-15)21-13-16-6-4-5-7-18(16)19/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyDWHRYRVKZNPFQV-AWEZNQCLSA-N
MW303.83 g/mol
LogP4.81
Rot. Bonds7

About (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine

(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 40726660) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID40726660
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-8-10-17(11-9-15)21-13-16-6-4-5-7-18(16)19/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyDWHRYRVKZNPFQV-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

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717043
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717039
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721378
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211092
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121696
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 43285011
2-chloro-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126186662
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-ethylpropan-1-amine
CID 63500455
(2R)-N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726182
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 40726660) is (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine is CC[C@H](C)NCc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is DWHRYRVKZNPFQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-14(2)20-12-15-8-10-17(11-9-15)21-13-16-6-4-5-7-18(16)19/h4-11,14,20H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine?
(2S)-N-[[4-[(2-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-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 40726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).