N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine

C19H27BrN2 — CID 122599015

IUPACN-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)C[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](CC)N1CC=C
InChIInChI=1S/C19H27BrN2/c1-5-12-21(4)14-18-19(15-8-10-16(20)11-9-15)17(7-3)22(18)13-6-2/h5-6,8-11,17-19H,1-2,7,12-14H2,3-4H3/t17-,18+,19+/m1/s1
InChIKeyYFQPPMLBAFDAPH-QYZOEREBSA-N
MW363.34 g/mol
LogP4.30
Rot. Bonds8

About N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine

N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 122599015) has the molecular formula C19H27BrN2 and a molecular weight of 363.34 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine
PubChem CID122599015
Molecular FormulaC19H27BrN2
Molecular Weight363.34 g/mol
Exact Mass362.14
IUPAC NameN-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)C[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](CC)N1CC=C
InChIInChI=1S/C19H27BrN2/c1-5-12-21(4)14-18-19(15-8-10-16(20)11-9-15)17(7-3)22(18)13-6-2/h5-6,8-11,17-19H,1-2,7,12-14H2,3-4H3/t17-,18+,19+/m1/s1
InChIKeyYFQPPMLBAFDAPH-QYZOEREBSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine (CID 122599015) is N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine is C=CCN(C)C[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](CC)N1CC=C.
What is the InChIKey of N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is YFQPPMLBAFDAPH-QYZOEREBSA-N. The full InChI is InChI=1S/C19H27BrN2/c1-5-12-21(4)14-18-19(15-8-10-16(20)11-9-15)17(7-3)22(18)13-6-2/h5-6,8-11,17-19H,1-2,7,12-14H2,3-4H3/t17-,18+,19+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine?
N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 363.34 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-3-(4-bromophenyl)-4-ethyl-1-prop-2-enylazetidin-2-yl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 122599015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).