N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine

C13H19BrN2O3 — CID 103351003

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O3/c1-2-5-19-6-3-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h7-9,15H,2-6,10H2,1H3
InChIKeyWKYZWCBIKLNTIA-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.26
Rot. Bonds9

About N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine

N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine (PubChem CID 103351003) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
PubChem CID103351003
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O3/c1-2-5-19-6-3-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h7-9,15H,2-6,10H2,1H3
InChIKeyWKYZWCBIKLNTIA-UHFFFAOYSA-N
XLogP3.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103350810
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3,5-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82941583
N-[(3,5-dimethoxyphenyl)methyl]-3-propoxypropan-1-amine
CID 82939930
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine (CID 103351003) is N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine is CCCOCCCNCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The InChIKey is WKYZWCBIKLNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-2-5-19-6-3-4-15-10-11-7-12(14)9-13(8-11)16(17)18/h7-9,15H,2-6,10H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine has a molecular weight of 331.21 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine is sourced from PubChem (CID 103351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).