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

C14H20ClNO — CID 117387867

IUPAC4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNCCCc1c(O)c(Cl)cc2c1CCCCC2
InChIInChI=1S/C14H20ClNO/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,17H,1-8,16H2
InChIKeyACKDHGZRSIAGAN-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.21
Rot. Bonds3

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

4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117387867) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117387867
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNCCCc1c(O)c(Cl)cc2c1CCCCC2
InChIInChI=1S/C14H20ClNO/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,17H,1-8,16H2
InChIKeyACKDHGZRSIAGAN-UHFFFAOYSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117390166
4-(2-amino-2-methylpropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117423448
1-(2-aminopropyl)-3-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352252
3-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 117321154
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117423324
4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117382858
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117425398
2-chloro-4-(piperidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117474191
2-(3-aminopropyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117294086
4-(3-aminopropyl)-2-chloro-6-methylphenol
CID 84775581
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117387867) is 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is NCCCc1c(O)c(Cl)cc2c1CCCCC2.
What is the InChIKey of 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is ACKDHGZRSIAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-13-9-10-5-2-1-3-6-11(10)12(14(13)17)7-4-8-16/h9,17H,1-8,16H2.
What are the key properties of 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 253.77 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117387867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).