N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine

C13H15N3 — CID 143956412

IUPACN-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine
SMILESC/C=C/C1=NC(NC)C=c2ccccc2=N1
InChIInChI=1S/C13H15N3/c1-3-6-12-15-11-8-5-4-7-10(11)9-13(14-2)16-12/h3-9,13-14H,1-2H3/b6-3+
InChIKeyPTYBEKLCRRPRLP-ZZXKWVIFSA-N
MW213.28 g/mol
LogP0.62
Rot. Bonds2

About N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine

N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine (PubChem CID 143956412) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine.

Molecular Properties

Compound NameN-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine
PubChem CID143956412
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC NameN-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine
SMILESC/C=C/C1=NC(NC)C=c2ccccc2=N1
InChIInChI=1S/C13H15N3/c1-3-6-12-15-11-8-5-4-7-10(11)9-13(14-2)16-12/h3-9,13-14H,1-2H3/b6-3+
InChIKeyPTYBEKLCRRPRLP-ZZXKWVIFSA-N
XLogP0.62
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine?
The IUPAC name of N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine (CID 143956412) is N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine.
What is the SMILES notation for N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine?
The canonical SMILES for N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine is C/C=C/C1=NC(NC)C=c2ccccc2=N1.
What is the InChIKey of N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine?
The InChIKey is PTYBEKLCRRPRLP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15N3/c1-3-6-12-15-11-8-5-4-7-10(11)9-13(14-2)16-12/h3-9,13-14H,1-2H3/b6-3+.
What are the key properties of N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine?
N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine has a molecular weight of 213.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(E)-prop-1-enyl]-4H-1,3-benzodiazepin-4-amine is sourced from PubChem (CID 143956412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).