N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

C15H19Cl2NO2 — CID 107867745

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H19Cl2NO2/c1-2-15(9-16,10-17)18-14(19)12-7-11-5-3-4-6-13(11)20-8-12/h3-6,12H,2,7-10H2,1H3,(H,18,19)
InChIKeyQOIUDCZOTWBUIP-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.98
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 107867745) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID107867745
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H19Cl2NO2/c1-2-15(9-16,10-17)18-14(19)12-7-11-5-3-4-6-13(11)20-8-12/h3-6,12H,2,7-10H2,1H3,(H,18,19)
InChIKeyQOIUDCZOTWBUIP-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
CID 119201797
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106354878
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 109380896
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 107867745) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is CCC(CCl)(CCl)NC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is QOIUDCZOTWBUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-2-15(9-16,10-17)18-14(19)12-7-11-5-3-4-6-13(11)20-8-12/h3-6,12H,2,7-10H2,1H3,(H,18,19).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 316.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 107867745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).