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

C21H30ClNO2 — CID 17210568

IUPACN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-16(2)11-12-22-14-18-9-10-20(21(13-18)23-4)24-15-19-8-6-5-7-17(19)3;/h5-10,13,16,22H,11-12,14-15H2,1-4H3;1H
InChIKeyOETBEMCMRWQHJK-UHFFFAOYSA-N
MW363.93 g/mol
LogP5.14
Rot. Bonds9

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

N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210568) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210568
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-16(2)11-12-22-14-18-9-10-20(21(13-18)23-4)24-15-19-8-6-5-7-17(19)3;/h5-10,13,16,22H,11-12,14-15H2,1-4H3;1H
InChIKeyOETBEMCMRWQHJK-UHFFFAOYSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.93
LogP ≤ 55.14
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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4719506
2-[2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294316
N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 44531084
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724176
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66530240
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294280
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
(2R)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727233
1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997399

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210568) is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride is COc1cc(CNCCC(C)C)ccc1OCc1ccccc1C.Cl.
What is the InChIKey of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is OETBEMCMRWQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.ClH/c1-16(2)11-12-22-14-18-9-10-20(21(13-18)23-4)24-15-19-8-6-5-7-17(19)3;/h5-10,13,16,22H,11-12,14-15H2,1-4H3;1H.
What are the key properties of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).