N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline

C18H23N3 — CID 63101468

IUPACN,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
SMILESCN(C)c1ccc(CN2CCNCc3ccccc32)cc1
InChIInChI=1S/C18H23N3/c1-20(2)17-9-7-15(8-10-17)14-21-12-11-19-13-16-5-3-4-6-18(16)21/h3-10,19H,11-14H2,1-2H3
InChIKeyAVNIDRSQHJQWIC-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.86
Rot. Bonds3

About N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline

N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline (PubChem CID 63101468) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
PubChem CID63101468
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
SMILESCN(C)c1ccc(CN2CCNCc3ccccc32)cc1
InChIInChI=1S/C18H23N3/c1-20(2)17-9-7-15(8-10-17)14-21-12-11-19-13-16-5-3-4-6-18(16)21/h3-10,19H,11-14H2,1-2H3
InChIKeyAVNIDRSQHJQWIC-UHFFFAOYSA-N
XLogP2.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline?
The IUPAC name of N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline (CID 63101468) is N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline is CN(C)c1ccc(CN2CCNCc3ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline?
The InChIKey is AVNIDRSQHJQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-20(2)17-9-7-15(8-10-17)14-21-12-11-19-13-16-5-3-4-6-18(16)21/h3-10,19H,11-14H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline?
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline has a molecular weight of 281.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline is sourced from PubChem (CID 63101468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).