N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine

C18H28BrNO — CID 82927406

IUPACN-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OC1CCCCCC1
InChIInChI=1S/C18H28BrNO/c1-14(2)12-20-13-15-11-16(19)9-10-18(15)21-17-7-5-3-4-6-8-17/h9-11,14,17,20H,3-8,12-13H2,1-2H3
InChIKeySNWPPPGTWPBQIF-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.30
Rot. Bonds6

About N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine

N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 82927406) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID82927406
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OC1CCCCCC1
InChIInChI=1S/C18H28BrNO/c1-14(2)12-20-13-15-11-16(19)9-10-18(15)21-17-7-5-3-4-6-8-17/h9-11,14,17,20H,3-8,12-13H2,1-2H3
InChIKeySNWPPPGTWPBQIF-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63937023
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methoxymethanamine
CID 117460990
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[5-methoxy-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63936014
(5-bromo-2-cyclopentyloxyphenyl)methanamine
CID 43125696
1-(4-bromo-2-cyclopentyloxyphenyl)ethanamine
CID 82975923
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537
N-[(2-cyclohex-2-en-1-yloxy-5-methylphenyl)methyl]-2-methylpropan-1-amine
CID 114619845
1-(5-bromo-2-cycloheptyloxyphenyl)-N-methylethanamine
CID 82926596

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine (CID 82927406) is N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Br)ccc1OC1CCCCCC1.
What is the InChIKey of N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is SNWPPPGTWPBQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-14(2)12-20-13-15-11-16(19)9-10-18(15)21-17-7-5-3-4-6-8-17/h9-11,14,17,20H,3-8,12-13H2,1-2H3.
What are the key properties of N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82927406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).