N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine

C17H26N2 — CID 103070503

IUPACN-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)C)CN1CCCc2ccccc2C1
InChIInChI=1S/C17H26N2/c1-14(2)18-11-15(3)12-19-10-6-9-16-7-4-5-8-17(16)13-19/h4-5,7-8,14,18H,3,6,9-13H2,1-2H3
InChIKeyHHAKBKNWJWNUKQ-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.99
Rot. Bonds5

About N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine

N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine (PubChem CID 103070503) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine
PubChem CID103070503
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)C)CN1CCCc2ccccc2C1
InChIInChI=1S/C17H26N2/c1-14(2)18-11-15(3)12-19-10-6-9-16-7-4-5-8-17(16)13-19/h4-5,7-8,14,18H,3,6,9-13H2,1-2H3
InChIKeyHHAKBKNWJWNUKQ-UHFFFAOYSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine (CID 103070503) is N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine is C=C(CNC(C)C)CN1CCCc2ccccc2C1.
What is the InChIKey of N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is HHAKBKNWJWNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-14(2)18-11-15(3)12-19-10-6-9-16-7-4-5-8-17(16)13-19/h4-5,7-8,14,18H,3,6,9-13H2,1-2H3.
What are the key properties of N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine?
N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 258.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 103070503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).