N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide

C16H22ClNO2 — CID 106354878

IUPACN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(CCCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)14(7-8-17)18-16(19)13-9-12-5-3-4-6-15(12)20-10-13/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,19)
InChIKeyYTYGTFJBQXIDAV-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.01
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 106354878) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID106354878
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(CCCl)NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)14(7-8-17)18-16(19)13-9-12-5-3-4-6-15(12)20-10-13/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,19)
InChIKeyYTYGTFJBQXIDAV-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.01
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

N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640
N-(4-chloro-1-methoxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106155714
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 109380896
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120651056
2-cyclopropyl-2-(3,4-dihydro-2H-chromene-3-carbonylamino)acetic acid
CID 62697656

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 106354878) is N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide is CC(C)C(CCCl)NC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YTYGTFJBQXIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)14(7-8-17)18-16(19)13-9-12-5-3-4-6-15(12)20-10-13/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,19).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 295.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 106354878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).