1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine

C16H26BrNS — CID 65089867

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12H,4-8,10,18H2,1-3H3
InChIKeyBQZGEOHULNFVRO-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.38
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine

1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine (PubChem CID 65089867) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
PubChem CID65089867
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(N)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12H,4-8,10,18H2,1-3H3
InChIKeyBQZGEOHULNFVRO-UHFFFAOYSA-N
XLogP5.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65151469
1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089915
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carboxylic acid
CID 63402689
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclopentan-1-amine
CID 64513419
4-[(4-bromothiophen-2-yl)methyl]oxan-4-amine
CID 63220178
4-tert-butyl-1-[(3-fluorophenyl)methyl]cycloheptan-1-amine
CID 65089483
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574
1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79856783
4-tert-butyl-1-(pyridin-3-ylmethyl)cycloheptan-1-amine
CID 104735914
1-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonylcyclopentan-1-ol
CID 65154190
1-(4-bromothiophen-3-yl)-4-tert-butylcycloheptan-1-amine
CID 79596699
4-tert-butyl-1-(oxolan-2-ylmethyl)cycloheptan-1-amine
CID 65090010

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine (CID 65089867) is 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine is CC(C)(C)C1CCCC(N)(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
The InChIKey is BQZGEOHULNFVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-15(2,3)12-5-4-7-16(18,8-6-12)10-14-9-13(17)11-19-14/h9,11-12H,4-8,10,18H2,1-3H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine?
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine is sourced from PubChem (CID 65089867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).