N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine

C11H18N2 — CID 129016785

IUPACN-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine
SMILESC=C(C)NCC1=CC=NC(C)CC1
InChIInChI=1S/C11H18N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h6-7,10,13H,1,4-5,8H2,2-3H3
InChIKeyCQIZHLXEARMZQG-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.29
Rot. Bonds3

About N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine

N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine (PubChem CID 129016785) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine
PubChem CID129016785
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine
SMILESC=C(C)NCC1=CC=NC(C)CC1
InChIInChI=1S/C11H18N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h6-7,10,13H,1,4-5,8H2,2-3H3
InChIKeyCQIZHLXEARMZQG-UHFFFAOYSA-N
XLogP2.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine?
The IUPAC name of N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine (CID 129016785) is N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine.
What is the SMILES notation for N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine?
The canonical SMILES for N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine is C=C(C)NCC1=CC=NC(C)CC1.
What is the InChIKey of N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine?
The InChIKey is CQIZHLXEARMZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9(2)13-8-11-5-4-10(3)12-7-6-11/h6-7,10,13H,1,4-5,8H2,2-3H3.
What are the key properties of N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine?
N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine has a molecular weight of 178.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3,4-dihydro-2H-azepin-5-yl)methyl]prop-1-en-2-amine is sourced from PubChem (CID 129016785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).