N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine

C17H17Br2NO — CID 43612746

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCOc1c(Br)cc(CNC2CCc3ccccc32)cc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-14(18)8-11(9-15(17)19)10-20-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16,20H,6-7,10H2,1H3
InChIKeyTXNXFVJBWQUDGF-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.00
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 43612746) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID43612746
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCOc1c(Br)cc(CNC2CCc3ccccc32)cc1Br
InChIInChI=1S/C17H17Br2NO/c1-21-17-14(18)8-11(9-15(17)19)10-20-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16,20H,6-7,10H2,1H3
InChIKeyTXNXFVJBWQUDGF-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 55454593
N-[(3-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 83235273
2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 103602756
N-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181895
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 75531448
N-[(4-iodophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 65477774
N-[(3-chloro-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 114452205
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181898
5-bromo-N-[(3-bromophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 61401280
N-[(2-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 60857681

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 43612746) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine is COc1c(Br)cc(CNC2CCc3ccccc32)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is TXNXFVJBWQUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-21-17-14(18)8-11(9-15(17)19)10-20-16-7-6-12-4-2-3-5-13(12)16/h2-5,8-9,16,20H,6-7,10H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 411.14 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 43612746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).