N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine

C17H26BrNO — CID 115961427

IUPACN-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OC1CCCCC1
InChIInChI=1S/C17H26BrNO/c1-12(2)19-11-14-10-15(18)9-13(3)17(14)20-16-7-5-4-6-8-16/h9-10,12,16,19H,4-8,11H2,1-3H3
InChIKeyVVDBPBVKKNCYJO-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.97
Rot. Bonds5

About N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine

N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine (PubChem CID 115961427) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
PubChem CID115961427
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OC1CCCCC1
InChIInChI=1S/C17H26BrNO/c1-12(2)19-11-14-10-15(18)9-13(3)17(14)20-16-7-5-4-6-8-16/h9-10,12,16,19H,4-8,11H2,1-3H3
InChIKeyVVDBPBVKKNCYJO-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
CID 112620014
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
CID 115961027
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098
N-[(3-chloro-2-cycloheptyloxyphenyl)methyl]propan-2-amine
CID 115954562
4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenol
CID 112554002

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine (CID 115961427) is N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine is Cc1cc(Br)cc(CNC(C)C)c1OC1CCCCC1.
What is the InChIKey of N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine?
The InChIKey is VVDBPBVKKNCYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-12(2)19-11-14-10-15(18)9-13(3)17(14)20-16-7-5-4-6-8-16/h9-10,12,16,19H,4-8,11H2,1-3H3.
What are the key properties of N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine?
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine has a molecular weight of 340.31 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 115961427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).