N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C18H21Cl2NO — CID 35697832

IUPACN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H21Cl2NO/c1-3-8-21-11-15-9-16(19)10-17(20)18(15)22-12-14-6-4-13(2)5-7-14/h4-7,9-10,21H,3,8,11-12H2,1-2H3
InChIKeyMZIXNDWYWROEBK-UHFFFAOYSA-N
MW338.28 g/mol
LogP5.38
Rot. Bonds7

About N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 35697832) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID35697832
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC NameN-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H21Cl2NO/c1-3-8-21-11-15-9-16(19)10-17(20)18(15)22-12-14-6-4-13(2)5-7-14/h4-7,9-10,21H,3,8,11-12H2,1-2H3
InChIKeyMZIXNDWYWROEBK-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.38
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

3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207869
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 35697888
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 35697968
N-[[3,5-dichloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 63499013
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
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
(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 35697732

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 35697832) is N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is MZIXNDWYWROEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-3-8-21-11-15-9-16(19)10-17(20)18(15)22-12-14-6-4-13(2)5-7-14/h4-7,9-10,21H,3,8,11-12H2,1-2H3.
What are the key properties of N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 338.28 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 35697832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).