N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

C14H13BrClNOS — CID 102833135

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESClc1sc(CNC2CCOc3ccccc32)cc1Br
InChIInChI=1S/C14H13BrClNOS/c15-11-7-9(19-14(11)16)8-17-12-5-6-18-13-4-2-1-3-10(12)13/h1-4,7,12,17H,5-6,8H2
InChIKeyBKFZUOGFCPAUQX-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.78
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 102833135) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID102833135
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESClc1sc(CNC2CCOc3ccccc32)cc1Br
InChIInChI=1S/C14H13BrClNOS/c15-11-7-9(19-14(11)16)8-17-12-5-6-18-13-4-2-1-3-10(12)13/h1-4,7,12,17H,5-6,8H2
InChIKeyBKFZUOGFCPAUQX-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102831002
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
N-[(5-bromo-2-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 103792365
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 61209134
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 106263406
6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 54900398
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 63051373
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
N-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221295
N-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 12851989

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 102833135) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is Clc1sc(CNC2CCOc3ccccc32)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is BKFZUOGFCPAUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-11-7-9(19-14(11)16)8-17-12-5-6-18-13-4-2-1-3-10(12)13/h1-4,7,12,17H,5-6,8H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 358.69 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 102833135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).