(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine

C20H27NO2 — CID 40726611

IUPAC(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C20H27NO2/c1-5-16(3)21-13-18-10-11-19(20(12-18)22-4)23-14-17-8-6-15(2)7-9-17/h6-12,16,21H,5,13-14H2,1-4H3/t16-/m0/s1
InChIKeyAVDWPDNVDOHXOE-INIZCTEOSA-N
MW313.44 g/mol
LogP4.47
Rot. Bonds8

About (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine

(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 40726611) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID40726611
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C20H27NO2/c1-5-16(3)21-13-18-10-11-19(20(12-18)22-4)23-14-17-8-6-15(2)7-9-17/h6-12,16,21H,5,13-14H2,1-4H3/t16-/m0/s1
InChIKeyAVDWPDNVDOHXOE-INIZCTEOSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
CID 4724822
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
(2S)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29186893
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
2-[4-[[[(2R)-butan-2-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 94458976
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43275392

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (CID 40726611) is (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine is CC[C@H](C)NCc1ccc(OCc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is AVDWPDNVDOHXOE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-16(3)21-13-18-10-11-19(20(12-18)22-4)23-14-17-8-6-15(2)7-9-17/h6-12,16,21H,5,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 313.44 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 40726611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).