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

C14H22BrNO — CID 102772620

IUPACN-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCOCc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-7-17-10-13-6-5-12(8-14(13)15)9-16-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyNVPZWKNWEMWMLG-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.87
Rot. Bonds7

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

N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine (PubChem CID 102772620) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
PubChem CID102772620
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCOCc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-7-17-10-13-6-5-12(8-14(13)15)9-16-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3
InChIKeyNVPZWKNWEMWMLG-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.87
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-(propoxymethyl)phenyl]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-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 102773044
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 102772501
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine (CID 102772620) is N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine is CCCOCc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine?
The InChIKey is NVPZWKNWEMWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-7-17-10-13-6-5-12(8-14(13)15)9-16-11(2)3/h5-6,8,11,16H,4,7,9-10H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine has a molecular weight of 300.24 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102772620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).