N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine

C15H20ClN3 — CID 12834599

IUPACN-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCC(C)(C)NC1=NCCNC(c2ccccc2Cl)=C1
InChIInChI=1S/C15H20ClN3/c1-15(2,3)19-14-10-13(17-8-9-18-14)11-6-4-5-7-12(11)16/h4-7,10,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyPDPLVZXRJYIVQH-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.07
Rot. Bonds1

About N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine

N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (PubChem CID 12834599) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.

Molecular Properties

Compound NameN-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
PubChem CID12834599
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCC(C)(C)NC1=NCCNC(c2ccccc2Cl)=C1
InChIInChI=1S/C15H20ClN3/c1-15(2,3)19-14-10-13(17-8-9-18-14)11-6-4-5-7-12(11)16/h4-7,10,17H,8-9H2,1-3H3,(H,18,19)
InChIKeyPDPLVZXRJYIVQH-UHFFFAOYSA-N
XLogP3.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The IUPAC name of N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (CID 12834599) is N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.
What is the SMILES notation for N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The canonical SMILES for N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is CC(C)(C)NC1=NCCNC(c2ccccc2Cl)=C1.
What is the InChIKey of N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The InChIKey is PDPLVZXRJYIVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-15(2,3)19-14-10-13(17-8-9-18-14)11-6-4-5-7-12(11)16/h4-7,10,17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine has a molecular weight of 277.80 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(2-chlorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is sourced from PubChem (CID 12834599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).