N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine

C18H23ClN2O — CID 54808219

IUPACN-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
SMILESCCCOc1ccc(NCCNCc2ccccc2Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-2-13-22-17-9-7-16(8-10-17)21-12-11-20-14-15-5-3-4-6-18(15)19/h3-10,20-21H,2,11-14H2,1H3
InChIKeyYQSSXGJDUCWAMP-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.33
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine

N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine (PubChem CID 54808219) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
PubChem CID54808219
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
SMILESCCCOc1ccc(NCCNCc2ccccc2Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-2-13-22-17-9-7-16(8-10-17)21-12-11-20-14-15-5-3-4-6-18(15)19/h3-10,20-21H,2,11-14H2,1H3
InChIKeyYQSSXGJDUCWAMP-UHFFFAOYSA-N
XLogP4.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine (CID 54808219) is N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine is CCCOc1ccc(NCCNCc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine?
The InChIKey is YQSSXGJDUCWAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-2-13-22-17-9-7-16(8-10-17)21-12-11-20-14-15-5-3-4-6-18(15)19/h3-10,20-21H,2,11-14H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine?
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine has a molecular weight of 318.85 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54808219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).