N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine

C17H25Br2N — CID 65010325

IUPACN-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine
SMILESCN(Cc1ccccc1Br)CC1(CBr)CCCCCC1
InChIInChI=1S/C17H25Br2N/c1-20(12-15-8-4-5-9-16(15)19)14-17(13-18)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyPBNWQFCKXPBODJ-UHFFFAOYSA-N
MW403.20 g/mol
LogP5.62
Rot. Bonds5

About N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine

N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine (PubChem CID 65010325) has the molecular formula C17H25Br2N and a molecular weight of 403.20 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine
PubChem CID65010325
Molecular FormulaC17H25Br2N
Molecular Weight403.20 g/mol
Exact Mass401.04
IUPAC NameN-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine
SMILESCN(Cc1ccccc1Br)CC1(CBr)CCCCCC1
InChIInChI=1S/C17H25Br2N/c1-20(12-15-8-4-5-9-16(15)19)14-17(13-18)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyPBNWQFCKXPBODJ-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.20
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine?
The IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine (CID 65010325) is N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine?
The canonical SMILES for N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine is CN(Cc1ccccc1Br)CC1(CBr)CCCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine?
The InChIKey is PBNWQFCKXPBODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2N/c1-20(12-15-8-4-5-9-16(15)19)14-17(13-18)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine?
N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine has a molecular weight of 403.20 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cycloheptyl]methyl]-1-(2-bromophenyl)-N-methylmethanamine is sourced from PubChem (CID 65010325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).