3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine

C18H29ClN2 — CID 65086873

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine
SMILESCCCC1CCCC(Nc2cccc(Cl)c2N(C)C)CC1
InChIInChI=1S/C18H29ClN2/c1-4-7-14-8-5-9-15(13-12-14)20-17-11-6-10-16(19)18(17)21(2)3/h6,10-11,14-15,20H,4-5,7-9,12-13H2,1-3H3
InChIKeyVEOYYZHPDXJTDJ-UHFFFAOYSA-N
MW308.90 g/mol
LogP5.57
Rot. Bonds5

About 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine

3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine (PubChem CID 65086873) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine
PubChem CID65086873
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine
SMILESCCCC1CCCC(Nc2cccc(Cl)c2N(C)C)CC1
InChIInChI=1S/C18H29ClN2/c1-4-7-14-8-5-9-15(13-12-14)20-17-11-6-10-16(19)18(17)21(2)3/h6,10-11,14-15,20H,4-5,7-9,12-13H2,1-3H3
InChIKeyVEOYYZHPDXJTDJ-UHFFFAOYSA-N
XLogP5.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.90
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine (CID 65086873) is 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine is CCCC1CCCC(Nc2cccc(Cl)c2N(C)C)CC1.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine?
The InChIKey is VEOYYZHPDXJTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-4-7-14-8-5-9-15(13-12-14)20-17-11-6-10-16(19)18(17)21(2)3/h6,10-11,14-15,20H,4-5,7-9,12-13H2,1-3H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine has a molecular weight of 308.90 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N,2-N-dimethyl-1-N-(4-propylcycloheptyl)benzene-1,2-diamine is sourced from PubChem (CID 65086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).