1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine

C16H23ClN2O2 — CID 65381952

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
SMILESNCC(NC1CCCCCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H23ClN2O2/c17-13-7-11(8-15-16(13)21-10-20-15)14(9-18)19-12-5-3-1-2-4-6-12/h7-8,12,14,19H,1-6,9-10,18H2
InChIKeySLYHKMDSGOYWIT-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.38
Rot. Bonds4

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine (PubChem CID 65381952) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
PubChem CID65381952
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
SMILESNCC(NC1CCCCCC1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H23ClN2O2/c17-13-7-11(8-15-16(13)21-10-20-15)14(9-18)19-12-5-3-1-2-4-6-12/h7-8,12,14,19H,1-6,9-10,18H2
InChIKeySLYHKMDSGOYWIT-UHFFFAOYSA-N
XLogP3.38
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cycloheptyl-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 65381340
N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 116641326
N-cyclohexyl-1-(3,5-difluorophenyl)ethane-1,2-diamine
CID 106528693
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
CID 114544588
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228052
1-(3-chloro-4-methoxyphenyl)-N-cyclopentylethane-1,2-diamine
CID 65384153
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
CID 63622574
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
N-cycloheptyl-1-thiophen-3-ylethane-1,2-diamine
CID 65381151
N-cycloheptyl-1-(furan-3-yl)ethane-1,2-diamine
CID 65380747

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine (CID 65381952) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine is NCC(NC1CCCCCC1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine?
The InChIKey is SLYHKMDSGOYWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c17-13-7-11(8-15-16(13)21-10-20-15)14(9-18)19-12-5-3-1-2-4-6-12/h7-8,12,14,19H,1-6,9-10,18H2.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine has a molecular weight of 310.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine is sourced from PubChem (CID 65381952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).