N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

C21H28ClNO2 — CID 66530240

IUPACN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C21H28ClNO2/c1-15(2)9-10-23-13-18-11-20(24-4)21(12-19(18)22)25-14-17-8-6-5-7-16(17)3/h5-8,11-12,15,23H,9-10,13-14H2,1-4H3
InChIKeyGRFCKTASIQEXLW-UHFFFAOYSA-N
MW361.91 g/mol
LogP5.37
Rot. Bonds9

About N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 66530240) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
PubChem CID66530240
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C21H28ClNO2/c1-15(2)9-10-23-13-18-11-20(24-4)21(12-19(18)22)25-14-17-8-6-5-7-16(17)3/h5-8,11-12,15,23H,9-10,13-14H2,1-4H3
InChIKeyGRFCKTASIQEXLW-UHFFFAOYSA-N
XLogP5.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210568
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537699
N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538081
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (CID 66530240) is N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is COc1cc(CNCCC(C)C)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is GRFCKTASIQEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-15(2)9-10-23-13-18-11-20(24-4)21(12-19(18)22)25-14-17-8-6-5-7-16(17)3/h5-8,11-12,15,23H,9-10,13-14H2,1-4H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 361.91 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 66530240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).