[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol

C16H22BrNO3 — CID 79126179

IUPAC[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
SMILESNCC1(C(O)c2cc(Br)c3c(c2)OCO3)CCCCCC1
InChIInChI=1S/C16H22BrNO3/c17-12-7-11(8-13-14(12)21-10-20-13)15(19)16(9-18)5-3-1-2-4-6-16/h7-8,15,19H,1-6,9-10,18H2
InChIKeyJPVVOGJRCVOVAO-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.51
Rot. Bonds3

About [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol

[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol (PubChem CID 79126179) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
PubChem CID79126179
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
SMILESNCC1(C(O)c2cc(Br)c3c(c2)OCO3)CCCCCC1
InChIInChI=1S/C16H22BrNO3/c17-12-7-11(8-13-14(12)21-10-20-13)15(19)16(9-18)5-3-1-2-4-6-16/h7-8,15,19H,1-6,9-10,18H2
InChIKeyJPVVOGJRCVOVAO-UHFFFAOYSA-N
XLogP3.51
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
CID 115338494
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143
[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79131559
[1-(aminomethyl)cyclohexyl]-(furan-3-yl)methanol
CID 79138649
[1-(aminomethyl)cyclohexyl]-(3-bromofuran-2-yl)methanol
CID 106889639

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol (CID 79126179) is [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol is NCC1(C(O)c2cc(Br)c3c(c2)OCO3)CCCCCC1.
What is the InChIKey of [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol?
The InChIKey is JPVVOGJRCVOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c17-12-7-11(8-13-14(12)21-10-20-13)15(19)16(9-18)5-3-1-2-4-6-16/h7-8,15,19H,1-6,9-10,18H2.
What are the key properties of [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol?
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol has a molecular weight of 356.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 79126179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).