N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine

C15H22BrNO — CID 113451450

IUPACN-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine
SMILESCCCN(CCBr)CC1CCOc2ccccc21
InChIInChI=1S/C15H22BrNO/c1-2-9-17(10-8-16)12-13-7-11-18-15-6-4-3-5-14(13)15/h3-6,13H,2,7-12H2,1H3
InChIKeyNXKUYIZJEIHNIC-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.66
Rot. Bonds6

About N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine

N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine (PubChem CID 113451450) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine
PubChem CID113451450
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine
SMILESCCCN(CCBr)CC1CCOc2ccccc21
InChIInChI=1S/C15H22BrNO/c1-2-9-17(10-8-16)12-13-7-11-18-15-6-4-3-5-14(13)15/h3-6,13H,2,7-12H2,1H3
InChIKeyNXKUYIZJEIHNIC-UHFFFAOYSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-propylethane-1,2-diamine
CID 113451131
2-[3,4-dihydro-2H-chromen-4-ylmethyl(2-hydroxyethyl)amino]ethanol
CID 104770923
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclopropanamine
CID 104771418
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
ethyl 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]acetate
CID 115882041
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
2-[3,4-dihydro-2H-chromen-4-ylmethyl(propan-2-yl)amino]ethanol
CID 115880053
2-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]propan-1-ol
CID 113451391
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
1-(3,4-dihydro-2H-chromen-4-yl)heptan-4-one
CID 104771801

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine (CID 113451450) is N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine is CCCN(CCBr)CC1CCOc2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine?
The InChIKey is NXKUYIZJEIHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-9-17(10-8-16)12-13-7-11-18-15-6-4-3-5-14(13)15/h3-6,13H,2,7-12H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine?
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 113451450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).