N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine

C17H28BrNO — CID 43277545

IUPACN-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCOc1ccc(Br)cc1CNCCC
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-8-12-20-17-10-9-16(18)13-15(17)14-19-11-4-2/h9-10,13,19H,3-8,11-12,14H2,1-2H3
InChIKeyAGEDZGUKEIFWQL-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.30
Rot. Bonds11

About N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine

N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine (PubChem CID 43277545) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
PubChem CID43277545
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCOc1ccc(Br)cc1CNCCC
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-8-12-20-17-10-9-16(18)13-15(17)14-19-11-4-2/h9-10,13,19H,3-8,11-12,14H2,1-2H3
InChIKeyAGEDZGUKEIFWQL-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.30
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-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine (CID 43277545) is N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine is CCCCCCCOc1ccc(Br)cc1CNCCC.
What is the InChIKey of N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine?
The InChIKey is AGEDZGUKEIFWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-5-6-7-8-12-20-17-10-9-16(18)13-15(17)14-19-11-4-2/h9-10,13,19H,3-8,11-12,14H2,1-2H3.
What are the key properties of N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43277545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).