N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride

C19H26ClNO — CID 12660350

IUPACN-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccc(C)cc1.Cl
InChIInChI=1S/C19H25NO.ClH/c1-16-9-11-17(12-10-16)15-18-7-3-4-8-19(18)21-14-6-5-13-20-2;/h3-4,7-12,20H,5-6,13-15H2,1-2H3;1H
InChIKeySSKMIUIHXHXGBM-UHFFFAOYSA-N
MW319.88 g/mol
LogP4.39
Rot. Bonds8

About N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride

N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride (PubChem CID 12660350) has the molecular formula C19H26ClNO and a molecular weight of 319.88 g/mol. Its IUPAC name is N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride
PubChem CID12660350
Molecular FormulaC19H26ClNO
Molecular Weight319.88 g/mol
Exact Mass319.17
IUPAC NameN-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1Cc1ccc(C)cc1.Cl
InChIInChI=1S/C19H25NO.ClH/c1-16-9-11-17(12-10-16)15-18-7-3-4-8-19(18)21-14-6-5-13-20-2;/h3-4,7-12,20H,5-6,13-15H2,1-2H3;1H
InChIKeySSKMIUIHXHXGBM-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine
CID 12660349
5-(2-benzylphenoxy)-N-methylpentan-1-amine
CID 12660345
2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
5-(2-ethylphenoxy)-N-methylpentan-1-amine
CID 62486252
5-(2,3-dimethylphenoxy)-N-methylpentan-1-amine
CID 62455061
2-(2-ethylphenoxy)-N-methylethanamine;hydrochloride
CID 44665206
N-methyl-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 17178031
5-(2-fluorophenoxy)-N-methylpentan-1-amine
CID 62453005
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
N-methyl-4-(2-prop-1-enylphenoxy)butan-1-amine
CID 76943530
N-methyl-5-(2-phenylphenoxy)pentan-1-amine
CID 3079490
N-methyl-5-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451818

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride?
The IUPAC name of N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride (CID 12660350) is N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride is CNCCCCOc1ccccc1Cc1ccc(C)cc1.Cl.
What is the InChIKey of N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride?
The InChIKey is SSKMIUIHXHXGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.ClH/c1-16-9-11-17(12-10-16)15-18-7-3-4-8-19(18)21-14-6-5-13-20-2;/h3-4,7-12,20H,5-6,13-15H2,1-2H3;1H.
What are the key properties of N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride?
N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride has a molecular weight of 319.88 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine;hydrochloride is sourced from PubChem (CID 12660350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).