N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine

C18H30BrNO — CID 63501051

IUPACN-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-5-6-7-8-9-12-21-18-11-10-16(13-17(18)19)14-20-15(2)3/h10-11,13,15,20H,4-9,12,14H2,1-3H3
InChIKeyLUDNZUGYIHPCIG-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.69
Rot. Bonds11

About N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine

N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine (PubChem CID 63501051) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
PubChem CID63501051
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCCOc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-4-5-6-7-8-9-12-21-18-11-10-16(13-17(18)19)14-20-15(2)3/h10-11,13,15,20H,4-9,12,14H2,1-3H3
InChIKeyLUDNZUGYIHPCIG-UHFFFAOYSA-N
XLogP5.69
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 ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine (CID 63501051) is N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine is CCCCCCCCOc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine?
The InChIKey is LUDNZUGYIHPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-4-5-6-7-8-9-12-21-18-11-10-16(13-17(18)19)14-20-15(2)3/h10-11,13,15,20H,4-9,12,14H2,1-3H3.
What are the key properties of N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine?
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 63501051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).