N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine

C14H22BrNO2 — CID 81094168

IUPACN-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine
SMILESCCOC(CCNCc1ccc(Br)cc1)OCC
InChIInChI=1S/C14H22BrNO2/c1-3-17-14(18-4-2)9-10-16-11-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3
InChIKeyDOCQOCOBCNIKQJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.33
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine

N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine (PubChem CID 81094168) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine
PubChem CID81094168
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine
SMILESCCOC(CCNCc1ccc(Br)cc1)OCC
InChIInChI=1S/C14H22BrNO2/c1-3-17-14(18-4-2)9-10-16-11-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3
InChIKeyDOCQOCOBCNIKQJ-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine
CID 81093083
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584489
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
CID 54572902
4-bromo-N-(3,3-diethoxypropyl)-2-methylaniline
CID 81093406
N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
2-[(4-bromophenyl)methylamino]ethanol;hydrochloride
CID 2950588
1-(4-bromophenyl)-N-ethoxymethanamine
CID 60702671
1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene
CID 70441708

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine (CID 81094168) is N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine is CCOC(CCNCc1ccc(Br)cc1)OCC.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine?
The InChIKey is DOCQOCOBCNIKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-3-17-14(18-4-2)9-10-16-11-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine?
N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine is sourced from PubChem (CID 81094168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).