[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine

C14H21N3 — CID 102596392

IUPAC[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine
SMILESCN1C=CN(Cc2ccc(CN)cc2)CCC1
InChIInChI=1S/C14H21N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6,9-10H,2,7-8,11-12,15H2,1H3
InChIKeyBINNYWTYWASTSR-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.75
Rot. Bonds3

About [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine

[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine (PubChem CID 102596392) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine
PubChem CID102596392
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine
SMILESCN1C=CN(Cc2ccc(CN)cc2)CCC1
InChIInChI=1S/C14H21N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6,9-10H,2,7-8,11-12,15H2,1H3
InChIKeyBINNYWTYWASTSR-UHFFFAOYSA-N
XLogP1.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine (CID 102596392) is [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine is CN1C=CN(Cc2ccc(CN)cc2)CCC1.
What is the InChIKey of [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine?
The InChIKey is BINNYWTYWASTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6,9-10H,2,7-8,11-12,15H2,1H3.
What are the key properties of [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine?
[4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine has a molecular weight of 231.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-6,7-dihydro-5H-1,4-diazepin-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 102596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).