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

C16H23N3 — CID 12834603

IUPACN-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIInChI=1S/C16H23N3/c1-12-5-7-13(8-6-12)14-11-15(18-10-9-17-14)19-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyIFEOHSTXNWWLJY-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.73
Rot. Bonds1

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

N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (PubChem CID 12834603) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.

Molecular Properties

Compound NameN-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
PubChem CID12834603
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1
InChIInChI=1S/C16H23N3/c1-12-5-7-13(8-6-12)14-11-15(18-10-9-17-14)19-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyIFEOHSTXNWWLJY-UHFFFAOYSA-N
XLogP2.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.73
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-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The IUPAC name of N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine (CID 12834603) is N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine.
What is the SMILES notation for N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The canonical SMILES for N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is Cc1ccc(C2=CC(NC(C)(C)C)=NCCN2)cc1.
What is the InChIKey of N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
The InChIKey is IFEOHSTXNWWLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-5-7-13(8-6-12)14-11-15(18-10-9-17-14)19-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine?
N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine has a molecular weight of 257.38 g/mol, XLogP of 2.73, 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-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine is sourced from PubChem (CID 12834603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).