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

C15H22BrNO — CID 112620322

IUPACN-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OCC1CC1
InChIInChI=1S/C15H22BrNO/c1-10(2)17-8-13-7-14(16)6-11(3)15(13)18-9-12-4-5-12/h6-7,10,12,17H,4-5,8-9H2,1-3H3
InChIKeyPHSDCAYVYAPJKE-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.04
Rot. Bonds6

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

N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine (PubChem CID 112620322) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
PubChem CID112620322
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OCC1CC1
InChIInChI=1S/C15H22BrNO/c1-10(2)17-8-13-7-14(16)6-11(3)15(13)18-9-12-4-5-12/h6-7,10,12,17H,4-5,8-9H2,1-3H3
InChIKeyPHSDCAYVYAPJKE-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
N-[[4-(cyclopropylmethoxy)-3,5-dimethylphenyl]methyl]propan-2-amine
CID 43560086
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
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
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine (CID 112620322) is N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine is Cc1cc(Br)cc(CNC(C)C)c1OCC1CC1.
What is the InChIKey of N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is PHSDCAYVYAPJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)17-8-13-7-14(16)6-11(3)15(13)18-9-12-4-5-12/h6-7,10,12,17H,4-5,8-9H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine?
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine has a molecular weight of 312.25 g/mol, XLogP of 4.04, 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-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 112620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).