1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane

C15H22Cl2N2 — CID 107310541

IUPAC1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H22Cl2N2/c1-11-7-8-18-15(2,3)10-19(11)9-12-5-4-6-13(16)14(12)17/h4-6,11,18H,7-10H2,1-3H3
InChIKeyXGLKGVHBTHSBRS-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.96
Rot. Bonds2

About 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane

1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane (PubChem CID 107310541) has the molecular formula C15H22Cl2N2 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
PubChem CID107310541
Molecular FormulaC15H22Cl2N2
Molecular Weight301.26 g/mol
Exact Mass300.12
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C)CN1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H22Cl2N2/c1-11-7-8-18-15(2,3)10-19(11)9-12-5-4-6-13(16)14(12)17/h4-6,11,18H,7-10H2,1-3H3
InChIKeyXGLKGVHBTHSBRS-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane (CID 107310541) is 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane is CC1CCNC(C)(C)CN1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The InChIKey is XGLKGVHBTHSBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2/c1-11-7-8-18-15(2,3)10-19(11)9-12-5-4-6-13(16)14(12)17/h4-6,11,18H,7-10H2,1-3H3.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane has a molecular weight of 301.26 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane is sourced from PubChem (CID 107310541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).