(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

C14H20ClN3 — CID 67707753

IUPAC(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESC/C=C\CN1Cc2c(Cl)ccc(N)c2NC[C@@H]1C
InChIInChI=1S/C14H20ClN3/c1-3-4-7-18-9-11-12(15)5-6-13(16)14(11)17-8-10(18)2/h3-6,10,17H,7-9,16H2,1-2H3/b4-3-/t10-/m0/s1
InChIKeyVURCITSADUUTHY-XOULXFPDSA-N
MW265.79 g/mol
LogP3.11
Rot. Bonds2

About (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (PubChem CID 67707753) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.

Molecular Properties

Compound Name(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
PubChem CID67707753
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESC/C=C\CN1Cc2c(Cl)ccc(N)c2NC[C@@H]1C
InChIInChI=1S/C14H20ClN3/c1-3-4-7-18-9-11-12(15)5-6-13(16)14(11)17-8-10(18)2/h3-6,10,17H,7-9,16H2,1-2H3/b4-3-/t10-/m0/s1
InChIKeyVURCITSADUUTHY-XOULXFPDSA-N
XLogP3.11
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The IUPAC name of (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (CID 67707753) is (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.
What is the SMILES notation for (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The canonical SMILES for (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is C/C=C\CN1Cc2c(Cl)ccc(N)c2NC[C@@H]1C.
What is the InChIKey of (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The InChIKey is VURCITSADUUTHY-XOULXFPDSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-3-4-7-18-9-11-12(15)5-6-13(16)14(11)17-8-10(18)2/h3-6,10,17H,7-9,16H2,1-2H3/b4-3-/t10-/m0/s1.
What are the key properties of (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine has a molecular weight of 265.79 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is sourced from PubChem (CID 67707753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).