4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide

C18H25BrN2O2 — CID 119108054

IUPAC4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C18H25BrN2O2/c1-3-21(4-2)18(22)6-5-9-20-12-14-10-15-11-16(19)7-8-17(15)23-13-14/h7-8,10-11,20H,3-6,9,12-13H2,1-2H3
InChIKeyAABDIURINOWOND-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.46
Rot. Bonds8

About 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide

4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide (PubChem CID 119108054) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide
PubChem CID119108054
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCNCC1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C18H25BrN2O2/c1-3-21(4-2)18(22)6-5-9-20-12-14-10-15-11-16(19)7-8-17(15)23-13-14/h7-8,10-11,20H,3-6,9,12-13H2,1-2H3
InChIKeyAABDIURINOWOND-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2H-chromen-3-yl)methyl]-2-ethoxyethanamine
CID 119108103
N-[(6-bromo-2H-chromen-3-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 119107757
N-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 119107768
1-[(6-bromo-2H-chromen-3-yl)methylamino]propan-2-ol
CID 110922595
2-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethoxy]ethanol
CID 119111866
N-[(6-bromo-2H-chromen-3-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 119107682
3-[(6-bromo-2H-chromen-3-yl)methylamino]-2-methylpropan-1-ol
CID 110922646
1-(6-bromo-2H-chromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 119107696
N-[(6-chloro-2H-chromen-3-yl)methyl]propan-1-amine
CID 115605423
2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
CID 122039947
N-[(6-chloro-2H-chromen-3-yl)methyl]ethanamine
CID 115615997
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
CID 103801126

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide?
The IUPAC name of 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide (CID 119108054) is 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide.
What is the SMILES notation for 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide?
The canonical SMILES for 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCNCC1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide?
The InChIKey is AABDIURINOWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-3-21(4-2)18(22)6-5-9-20-12-14-10-15-11-16(19)7-8-17(15)23-13-14/h7-8,10-11,20H,3-6,9,12-13H2,1-2H3.
What are the key properties of 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide?
4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide has a molecular weight of 381.31 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2H-chromen-3-yl)methylamino]-N,N-diethylbutanamide is sourced from PubChem (CID 119108054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).