N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C18H22ClNO — CID 114319406

IUPACN-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H22ClNO/c1-3-11-20-12-16-17(19)5-4-6-18(16)21-13-15-9-7-14(2)8-10-15/h4-10,20H,3,11-13H2,1-2H3
InChIKeyQCEIHVFAEZMNHG-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.73
Rot. Bonds7

About N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 114319406) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID114319406
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H22ClNO/c1-3-11-20-12-16-17(19)5-4-6-18(16)21-13-15-9-7-14(2)8-10-15/h4-10,20H,3,11-13H2,1-2H3
InChIKeyQCEIHVFAEZMNHG-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
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-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 114319478
N-[[2-chloro-6-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 114319059
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 116690161
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
CID 114319420
N-[[2-chloro-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 114319395
N-[[2-chloro-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 114319554
N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282834
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 114319500

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 114319406) is N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is QCEIHVFAEZMNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-11-20-12-16-17(19)5-4-6-18(16)21-13-15-9-7-14(2)8-10-15/h4-10,20H,3,11-13H2,1-2H3.
What are the key properties of N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114319406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).