N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine

C19H25ClN2O — CID 54805537

IUPACN-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)CCOc1cccc(NCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H25ClN2O/c1-15(2)10-13-23-19-5-3-4-18(14-19)22-12-11-21-17-8-6-16(20)7-9-17/h3-9,14-15,21-22H,10-13H2,1-2H3
InChIKeyHJTXFTHRRIIJGE-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.29
Rot. Bonds9

About N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine

N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine (PubChem CID 54805537) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
PubChem CID54805537
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC NameN-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)CCOc1cccc(NCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H25ClN2O/c1-15(2)10-13-23-19-5-3-4-18(14-19)22-12-11-21-17-8-6-16(20)7-9-17/h3-9,14-15,21-22H,10-13H2,1-2H3
InChIKeyHJTXFTHRRIIJGE-UHFFFAOYSA-N
XLogP5.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N-[2-(4-chlorophenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802913
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54808232
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54800519
4-fluoro-N-[[3-(3-methylbutoxy)phenyl]methyl]aniline
CID 54796497
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
CID 54800506

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine (CID 54805537) is N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine is CC(C)CCOc1cccc(NCCNc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The InChIKey is HJTXFTHRRIIJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-15(2)10-13-23-19-5-3-4-18(14-19)22-12-11-21-17-8-6-16(20)7-9-17/h3-9,14-15,21-22H,10-13H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine has a molecular weight of 332.88 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).