N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine

C18H28BrN — CID 81025478

IUPACN-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C18H28BrN/c1-2-12-20-14-17-7-5-3-4-6-16(17)13-15-8-10-18(19)11-9-15/h8-11,16-17,20H,2-7,12-14H2,1H3
InChIKeyDPFSFACDAFGURH-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.19
Rot. Bonds6

About N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine

N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 81025478) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID81025478
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(Br)cc1
InChIInChI=1S/C18H28BrN/c1-2-12-20-14-17-7-5-3-4-6-16(17)13-15-8-10-18(19)11-9-15/h8-11,16-17,20H,2-7,12-14H2,1H3
InChIKeyDPFSFACDAFGURH-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(pyridin-4-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81026013
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81025704
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-[(3,5-difluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 105411507
N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025588
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 107889369
N-[[2-[(3-methoxyphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034374
1-[2-[(4-bromophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 81016958
N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027411
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028471

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine (CID 81025478) is N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1ccc(Br)cc1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is DPFSFACDAFGURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-2-12-20-14-17-7-5-3-4-6-16(17)13-15-8-10-18(19)11-9-15/h8-11,16-17,20H,2-7,12-14H2,1H3.
What are the key properties of N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 338.33 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81025478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).