7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide

C16H25BrN2O3 — CID 119764855

IUPAC7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
SMILESCOc1cc(CNC(=O)CCCCCCN)cc(Br)c1OC
InChIInChI=1S/C16H25BrN2O3/c1-21-14-10-12(9-13(17)16(14)22-2)11-19-15(20)7-5-3-4-6-8-18/h9-10H,3-8,11,18H2,1-2H3,(H,19,20)
InChIKeyKMEAQSLKEFZFIE-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.99
Rot. Bonds10

About 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide

7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide (PubChem CID 119764855) has the molecular formula C16H25BrN2O3 and a molecular weight of 373.29 g/mol. Its IUPAC name is 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
PubChem CID119764855
Molecular FormulaC16H25BrN2O3
Molecular Weight373.29 g/mol
Exact Mass372.10
IUPAC Name7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
SMILESCOc1cc(CNC(=O)CCCCCCN)cc(Br)c1OC
InChIInChI=1S/C16H25BrN2O3/c1-21-14-10-12(9-13(17)16(14)22-2)11-19-15(20)7-5-3-4-6-8-18/h9-10H,3-8,11,18H2,1-2H3,(H,19,20)
InChIKeyKMEAQSLKEFZFIE-UHFFFAOYSA-N
XLogP2.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 120500013
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120988226
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
7-amino-N-(3,4,5-trimethoxyphenyl)heptanamide;hydrochloride
CID 119671440
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-chloro-2-methoxybenzamide
CID 60611767
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide?
The IUPAC name of 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide (CID 119764855) is 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide.
What is the SMILES notation for 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide?
The canonical SMILES for 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide is COc1cc(CNC(=O)CCCCCCN)cc(Br)c1OC.
What is the InChIKey of 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide?
The InChIKey is KMEAQSLKEFZFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O3/c1-21-14-10-12(9-13(17)16(14)22-2)11-19-15(20)7-5-3-4-6-8-18/h9-10H,3-8,11,18H2,1-2H3,(H,19,20).
What are the key properties of 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide?
7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide has a molecular weight of 373.29 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide is sourced from PubChem (CID 119764855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).