N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C14H18N2 — CID 103982195

IUPACN-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESC#CCCNC1CCNCc2ccccc21
InChIInChI=1S/C14H18N2/c1-2-3-9-16-14-8-10-15-11-12-6-4-5-7-13(12)14/h1,4-7,14-16H,3,8-11H2
InChIKeyANZOCTKUNORJLN-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.83
Rot. Bonds3

About N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103982195) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103982195
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC NameN-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESC#CCCNC1CCNCc2ccccc21
InChIInChI=1S/C14H18N2/c1-2-3-9-16-14-8-10-15-11-12-6-4-5-7-13(12)14/h1,4-7,14-16H,3,8-11H2
InChIKeyANZOCTKUNORJLN-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
N-(2-cyclopropylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361593
N-(2-cyclopentylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981580
N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981782
N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
CID 106333859
N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
CID 106335665
N-(cyclobutylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980896
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980910
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982163
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 106397426
N-ethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982717

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103982195) is N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is C#CCCNC1CCNCc2ccccc21.
What is the InChIKey of N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is ANZOCTKUNORJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-2-3-9-16-14-8-10-15-11-12-6-4-5-7-13(12)14/h1,4-7,14-16H,3,8-11H2.
What are the key properties of N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 214.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103982195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).