N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine

C18H28BrNO — CID 62514411

IUPACN-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine
SMILESCCCCOCCC(CNC1CC1)Cc1ccccc1Br
InChIInChI=1S/C18H28BrNO/c1-2-3-11-21-12-10-15(14-20-17-8-9-17)13-16-6-4-5-7-18(16)19/h4-7,15,17,20H,2-3,8-14H2,1H3
InChIKeyBFSIPIMUDTZHFL-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.57
Rot. Bonds11

About N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine

N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine (PubChem CID 62514411) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine
PubChem CID62514411
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine
SMILESCCCCOCCC(CNC1CC1)Cc1ccccc1Br
InChIInChI=1S/C18H28BrNO/c1-2-3-11-21-12-10-15(14-20-17-8-9-17)13-16-6-4-5-7-18(16)19/h4-7,15,17,20H,2-3,8-14H2,1H3
InChIKeyBFSIPIMUDTZHFL-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-bromophenyl)methyl]heptyl]cyclopropanamine
CID 55220297
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
N-[2-[(2-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63522844
N-[2-(2-butoxyethyl)-4-methylpentyl]cyclopropanamine
CID 55082814
N-[2-[(2-chlorophenyl)methyl]pentyl]cyclopropanamine
CID 62528331
2-[(2-bromophenyl)methyl]-5-ethoxy-N-propan-2-ylpentan-1-amine
CID 65180423
2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456752
2-[(2-bromophenyl)methyl]-N-ethylheptan-1-amine
CID 55221533
N-[2-[(2-fluorophenyl)methyl]-5-methoxypentyl]cyclopropanamine
CID 55083352
2-[(2-bromophenyl)methyl]-N-ethyldecan-1-amine
CID 63521420
N-[4-ethoxy-2-[(4-fluorophenyl)methyl]butyl]cyclopropanamine
CID 62516255
2-[(2-bromophenyl)methyl]-N-methyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62514231

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine?
The IUPAC name of N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine (CID 62514411) is N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine is CCCCOCCC(CNC1CC1)Cc1ccccc1Br.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine?
The InChIKey is BFSIPIMUDTZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-2-3-11-21-12-10-15(14-20-17-8-9-17)13-16-6-4-5-7-18(16)19/h4-7,15,17,20H,2-3,8-14H2,1H3.
What are the key properties of N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine?
N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine has a molecular weight of 354.33 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine is sourced from PubChem (CID 62514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).