N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

C16H22BrNO — CID 102641215

IUPACN-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO/c1-4-16(2,11-18-13-5-6-13)10-12-9-14(19-3)7-8-15(12)17/h4,7-9,13,18H,1,5-6,10-11H2,2-3H3
InChIKeyHKTXROSDBWZKKM-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.94
Rot. Bonds7

About N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine

N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 102641215) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
PubChem CID102641215
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H22BrNO/c1-4-16(2,11-18-13-5-6-13)10-12-9-14(19-3)7-8-15(12)17/h4,7-9,13,18H,1,5-6,10-11H2,2-3H3
InChIKeyHKTXROSDBWZKKM-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640559
N-[3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 83159794
N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641210
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83149504
N-[2-[(5-bromo-3-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641151
N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641277
N-[4-(2,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308482
N-[2-(furan-3-ylmethyl)-2-methylbut-3-enyl]cyclopropanamine
CID 102641139
N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641130

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine (CID 102641215) is N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)Cc1cc(OC)ccc1Br.
What is the InChIKey of N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is HKTXROSDBWZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-16(2,11-18-13-5-6-13)10-12-9-14(19-3)7-8-15(12)17/h4,7-9,13,18H,1,5-6,10-11H2,2-3H3.
What are the key properties of N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 324.26 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).