2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C16H22ClNO — CID 117449103

IUPAC2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCC(N)C1(c2cc3c(c(Cl)c2O)CCCCC3)CC1
InChIInChI=1S/C16H22ClNO/c1-10(18)16(7-8-16)13-9-11-5-3-2-4-6-12(11)14(17)15(13)19/h9-10,19H,2-8,18H2,1H3
InChIKeyUPNOVZWBVQRMGK-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.69
Rot. Bonds2

About 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117449103) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117449103
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESCC(N)C1(c2cc3c(c(Cl)c2O)CCCCC3)CC1
InChIInChI=1S/C16H22ClNO/c1-10(18)16(7-8-16)13-9-11-5-3-2-4-6-12(11)14(17)15(13)19/h9-10,19H,2-8,18H2,1H3
InChIKeyUPNOVZWBVQRMGK-UHFFFAOYSA-N
XLogP3.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol with MolForge

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Related Compounds

6-[1-(1-aminoethyl)cyclopropyl]-4-bromo-2,3-dihydro-1H-inden-5-ol
CID 117477283
6-[1-(1-aminoethyl)cyclopropyl]-2-chloro-3,4-dimethylphenol
CID 117352069
1-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclohexane-1-carboxylic acid
CID 117493667
1-[1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)cyclopropyl]ethanamine
CID 117312920
2-[1-(1-aminoethyl)cyclopropyl]-6-chloro-4-fluorophenol
CID 117331542
1-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethanone
CID 84700903
3-(2-aminopropan-2-yl)-1-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352189
1-[1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]ethanamine
CID 117366115
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
6-[1-(1-aminoethyl)cyclopropyl]-4-chloro-2-methoxy-3-methylphenol
CID 117392662
6-[1-(1-aminoethyl)cyclopropyl]-3-chloro-2-methoxyphenol
CID 117356185
methyl 2-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117429650

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117449103) is 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is CC(N)C1(c2cc3c(c(Cl)c2O)CCCCC3)CC1.
What is the InChIKey of 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is UPNOVZWBVQRMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-10(18)16(7-8-16)13-9-11-5-3-2-4-6-12(11)14(17)15(13)19/h9-10,19H,2-8,18H2,1H3.
What are the key properties of 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 279.81 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-aminoethyl)cyclopropyl]-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117449103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).