N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine

C11H16BrNO2S — CID 104588894

IUPACN-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCc2cc(Br)cs2)CO1
InChIInChI=1S/C11H16BrNO2S/c1-11(2)14-5-9(6-15-11)13-4-10-3-8(12)7-16-10/h3,7,9,13H,4-6H2,1-2H3
InChIKeyRFYZFIAFWZWWMC-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.75
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 104588894) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID104588894
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCc2cc(Br)cs2)CO1
InChIInChI=1S/C11H16BrNO2S/c1-11(2)14-5-9(6-15-11)13-4-10-3-8(12)7-16-10/h3,7,9,13H,4-6H2,1-2H3
InChIKeyRFYZFIAFWZWWMC-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696389
N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903525
trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
CID 93287197
N-[(4-bromothiophen-2-yl)methyl]-3-methoxycyclopentan-1-amine
CID 103081827
N-[(4-bromothiophen-2-yl)methyl]-1-tert-butylpiperidin-4-amine
CID 54866584
(3S,4R)-4-[(4-bromothiophen-2-yl)methylamino]oxolan-3-ol
CID 130751579
(2R,3S)-N-[(4-bromothiophen-2-yl)methyl]-2-methyloxolan-3-amine
CID 97358196
trans-(1S,2S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylcyclopentan-1-amine
CID 95377382
2,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dioxan-5-amine
CID 106658722
1-[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 43747754
[4-[(4-bromothiophen-2-yl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 43434784
N-[[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]furan-2-yl]methyl]cyclopropanamine
CID 62431329

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 104588894) is N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OCC(NCc2cc(Br)cs2)CO1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is RFYZFIAFWZWWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-11(2)14-5-9(6-15-11)13-4-10-3-8(12)7-16-10/h3,7,9,13H,4-6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 306.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 104588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).