N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine

C16H27ClN2O — CID 54806879

IUPACN'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
SMILESCCCCCCCNCCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-3-4-5-6-7-10-18-11-12-19-14-8-9-16(20-2)15(17)13-14/h8-9,13,18-19H,3-7,10-12H2,1-2H3
InChIKeyWOUKVNKLGQLLSE-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.32
Rot. Bonds11

About N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine

N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine (PubChem CID 54806879) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
PubChem CID54806879
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
SMILESCCCCCCCNCCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O/c1-3-4-5-6-7-10-18-11-12-19-14-8-9-16(20-2)15(17)13-14/h8-9,13,18-19H,3-7,10-12H2,1-2H3
InChIKeyWOUKVNKLGQLLSE-UHFFFAOYSA-N
XLogP4.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.32
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

3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
N-butyl-N'-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 14998841
N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
CID 19855895
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
N'-(4-chlorophenyl)-N-heptylethane-1,2-diamine
CID 54806314
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
N-(3-chloro-4-methoxyphenyl)-5-(pentylamino)pyridine-3-carboxamide
CID 109240171
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine (CID 54806879) is N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine is CCCCCCCNCCNc1ccc(OC)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine?
The InChIKey is WOUKVNKLGQLLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-3-4-5-6-7-10-18-11-12-19-14-8-9-16(20-2)15(17)13-14/h8-9,13,18-19H,3-7,10-12H2,1-2H3.
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine?
N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine has a molecular weight of 298.86 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine is sourced from PubChem (CID 54806879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).