N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine

C18H30BrNO — CID 63487238

IUPACN-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1c(Br)cccc1CNCC(C)C
InChIInChI=1S/C18H30BrNO/c1-4-5-6-7-8-12-21-18-16(10-9-11-17(18)19)14-20-13-15(2)3/h9-11,15,20H,4-8,12-14H2,1-3H3
InChIKeyQRULZYBVXNKODY-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.54
Rot. Bonds11

About N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63487238) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID63487238
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1c(Br)cccc1CNCC(C)C
InChIInChI=1S/C18H30BrNO/c1-4-5-6-7-8-12-21-18-16(10-9-11-17(18)19)14-20-13-15(2)3/h9-11,15,20H,4-8,12-14H2,1-3H3
InChIKeyQRULZYBVXNKODY-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63058696
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
1,3-dibromo-2-hexoxybenzene
CID 101293505

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine (CID 63487238) is N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine is CCCCCCCOc1c(Br)cccc1CNCC(C)C.
What is the InChIKey of N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is QRULZYBVXNKODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-5-6-7-8-12-21-18-16(10-9-11-17(18)19)14-20-13-15(2)3/h9-11,15,20H,4-8,12-14H2,1-3H3.
What are the key properties of N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63487238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).