N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine

C17H21ClN2O — CID 104721868

IUPACN-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine
SMILESCOCc1ccc(C(CN)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O/c1-12-3-8-15(9-16(12)18)20-17(10-19)14-6-4-13(5-7-14)11-21-2/h3-9,17,20H,10-11,19H2,1-2H3
InChIKeyNUMCXPSRDKHTFZ-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.91
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine

N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine (PubChem CID 104721868) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine
PubChem CID104721868
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine
SMILESCOCc1ccc(C(CN)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H21ClN2O/c1-12-3-8-15(9-16(12)18)20-17(10-19)14-6-4-13(5-7-14)11-21-2/h3-9,17,20H,10-11,19H2,1-2H3
InChIKeyNUMCXPSRDKHTFZ-UHFFFAOYSA-N
XLogP3.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 104721774
N-(3-chloro-4-methylphenyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 104721816
1-(3-chloro-4-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 106817471
1-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 104721910
N-(3-chloro-4-methylphenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
CID 104721726
N-(3-chloro-4-methylphenyl)-1-(3-cyclopropylphenyl)ethane-1,2-diamine
CID 104721689
1-(5-chloro-2-fluorophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 114843402
3-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43104292
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
1-(4-bromothiophen-2-yl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 104721794
N-(3-chloro-4-methylphenyl)-1-(2,5-difluorophenyl)ethane-1,2-diamine
CID 104721773
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine (CID 104721868) is N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine is COCc1ccc(C(CN)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine?
The InChIKey is NUMCXPSRDKHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-3-8-15(9-16(12)18)20-17(10-19)14-6-4-13(5-7-14)11-21-2/h3-9,17,20H,10-11,19H2,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine?
N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine has a molecular weight of 304.82 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[4-(methoxymethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 104721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).