N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine

C12H19BrN2 — CID 143003989

IUPACN-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
SMILESC=C/C(=N\C=C(/C)Br)C1CCCN(C)C1
InChIInChI=1S/C12H19BrN2/c1-4-12(14-8-10(2)13)11-6-5-7-15(3)9-11/h4,8,11H,1,5-7,9H2,2-3H3/b10-8+,14-12+
InChIKeyZBOKUPHGDPGQQM-SHQVAAIUSA-N
MW271.20 g/mol
LogP3.21
Rot. Bonds3

About N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine

N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine (PubChem CID 143003989) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
PubChem CID143003989
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC NameN-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
SMILESC=C/C(=N\C=C(/C)Br)C1CCCN(C)C1
InChIInChI=1S/C12H19BrN2/c1-4-12(14-8-10(2)13)11-6-5-7-15(3)9-11/h4,8,11H,1,5-7,9H2,2-3H3/b10-8+,14-12+
InChIKeyZBOKUPHGDPGQQM-SHQVAAIUSA-N
XLogP3.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3H-pyrrol-2-yl)piperidine
CID 58108227
4-(2-methylpropyl)-1-(3H-pyrrol-2-ylmethyl)piperidine
CID 59176366
N-ethenyl-3-(1-methylidenepiperidin-1-ium-4-yl)but-3-en-2-imine
CID 123789135
4-methyl-1-[1-(3H-pyrrol-2-yl)ethenyl]piperidine
CID 170203953
N-ethenyl-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine
CID 172350879
N-[(1Z)-buta-1,3-dienyl]-1-(1-methylpiperidin-4-yl)prop-2-en-1-imine
CID 142003258
1-tert-butyl-3-(3H-pyrrol-2-yl)piperidine
CID 157588594
(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine
CID 161088033

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine?
The IUPAC name of N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine (CID 143003989) is N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine?
The canonical SMILES for N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine is C=C/C(=N\C=C(/C)Br)C1CCCN(C)C1.
What is the InChIKey of N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine?
The InChIKey is ZBOKUPHGDPGQQM-SHQVAAIUSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-4-12(14-8-10(2)13)11-6-5-7-15(3)9-11/h4,8,11H,1,5-7,9H2,2-3H3/b10-8+,14-12+.
What are the key properties of N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine?
N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine has a molecular weight of 271.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-bromoprop-1-enyl]-1-(1-methylpiperidin-3-yl)prop-2-en-1-imine is sourced from PubChem (CID 143003989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).