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

C18H31ClN2O — CID 19855895

IUPACN-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
SMILESCCCCCCCN(CC)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H31ClN2O/c1-4-6-7-8-9-13-21(5-2)14-12-20-16-10-11-18(22-3)17(19)15-16/h10-11,15,20H,4-9,12-14H2,1-3H3
InChIKeyNZFKFGNGOHRTJF-UHFFFAOYSA-N
MW326.91 g/mol
LogP5.05
Rot. Bonds12

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

N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine (PubChem CID 19855895) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
PubChem CID19855895
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine
SMILESCCCCCCCN(CC)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H31ClN2O/c1-4-6-7-8-9-13-21(5-2)14-12-20-16-10-11-18(22-3)17(19)15-16/h10-11,15,20H,4-9,12-14H2,1-3H3
InChIKeyNZFKFGNGOHRTJF-UHFFFAOYSA-N
XLogP5.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.91
LogP ≤ 55.05
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-N',N'-dipentylethane-1,2-diamine
CID 56980865
N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
CID 54806879
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(heptyl)amino]acetamide
CID 19855901
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride
CID 19855934
N-(5-chloro-2,4-dimethoxyphenyl)-N',N'-diethylethane-1,2-diamine
CID 28576071
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine (CID 19855895) is N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine is CCCCCCCN(CC)CCNc1ccc(OC)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine?
The InChIKey is NZFKFGNGOHRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O/c1-4-6-7-8-9-13-21(5-2)14-12-20-16-10-11-18(22-3)17(19)15-16/h10-11,15,20H,4-9,12-14H2,1-3H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine?
N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine has a molecular weight of 326.91 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N'-ethyl-N'-heptylethane-1,2-diamine is sourced from PubChem (CID 19855895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).