1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine

C16H24ClNO — CID 114177536

IUPAC1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCC1CCOc2ccccc21
InChIInChI=1S/C16H24ClNO/c1-12(2)15(7-9-17)18-11-13-8-10-19-16-6-4-3-5-14(13)16/h3-6,12-13,15,18H,7-11H2,1-2H3
InChIKeyBDVBBVDEZBBAJL-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.80
Rot. Bonds6

About 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine

1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine (PubChem CID 114177536) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
PubChem CID114177536
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCC1CCOc2ccccc21
InChIInChI=1S/C16H24ClNO/c1-12(2)15(7-9-17)18-11-13-8-10-19-16-6-4-3-5-14(13)16/h3-6,12-13,15,18H,7-11H2,1-2H3
InChIKeyBDVBBVDEZBBAJL-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.80
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

5-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)pentan-2-amine
CID 113451444
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethoxy-3-methylbutan-2-amine
CID 103275857
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
ethyl 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoate
CID 115628852
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine
CID 107859372
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dimethylhydrazine
CID 104768421
4-[(1R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methylamino]ethyl]benzenesulfonamide
CID 97113623
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 115718431
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-(3,4-dihydro-2H-chromen-4-yl)-N,3-diethylpentan-2-amine
CID 105034256
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-ethylbutan-1-amine
CID 115756745

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine (CID 114177536) is 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine is CC(C)C(CCCl)NCC1CCOc2ccccc21.
What is the InChIKey of 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine?
The InChIKey is BDVBBVDEZBBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-12(2)15(7-9-17)18-11-13-8-10-19-16-6-4-3-5-14(13)16/h3-6,12-13,15,18H,7-11H2,1-2H3.
What are the key properties of 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine?
1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine has a molecular weight of 281.83 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine is sourced from PubChem (CID 114177536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).