N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine

C17H25BrN2 — CID 102771942

IUPACN-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine
SMILESC=CCCCN(C)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C17H25BrN2/c1-3-4-5-10-20(2)13-15-7-6-14(11-17(15)18)12-19-16-8-9-16/h3,6-7,11,16,19H,1,4-5,8-10,12-13H2,2H3
InChIKeyFJFVORAFTPSMOQ-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.10
Rot. Bonds9

About N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine (PubChem CID 102771942) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine
PubChem CID102771942
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC NameN-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine
SMILESC=CCCCN(C)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C17H25BrN2/c1-3-4-5-10-20(2)13-15-7-6-14(11-17(15)18)12-19-16-8-9-16/h3,6-7,11,16,19H,1,4-5,8-10,12-13H2,2H3
InChIKeyFJFVORAFTPSMOQ-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102770756
N-[[3-bromo-4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102771678
2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
CID 102771931
N-[[3-bromo-4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769498
N-[[3-bromo-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769676
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methylpent-4-en-1-amine
CID 107455677
N-[[4-methoxy-3-[[methyl(pentyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017224
N'-[(2-bromo-4-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 107987676
N'-[(2-bromophenyl)methyl]-N-cyclopropyl-N'-methylbutane-1,4-diamine
CID 62437312
N-[[4-fluoro-3-[[methyl(3-methylbutyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 107454747
N-methyl-N-[[4-[2-(methylamino)ethyl]phenyl]methyl]pent-4-en-1-amine
CID 105348315

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine (CID 102771942) is N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine is C=CCCCN(C)Cc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is FJFVORAFTPSMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-3-4-5-10-20(2)13-15-7-6-14(11-17(15)18)12-19-16-8-9-16/h3,6-7,11,16,19H,1,4-5,8-10,12-13H2,2H3.
What are the key properties of N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine has a molecular weight of 337.31 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 102771942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).