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

C15H22ClNO — CID 117423324

IUPAC2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNCCCCc1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C15H22ClNO/c16-14-13-8-3-1-2-6-11(13)10-12(15(14)18)7-4-5-9-17/h10,18H,1-9,17H2
InChIKeyXIXWEGJCIPQUJA-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.60
Rot. Bonds4

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

2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117423324) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117423324
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNCCCCc1cc2c(c(Cl)c1O)CCCCC2
InChIInChI=1S/C15H22ClNO/c16-14-13-8-3-1-2-6-11(13)10-12(15(14)18)7-4-5-9-17/h10,18H,1-9,17H2
InChIKeyXIXWEGJCIPQUJA-UHFFFAOYSA-N
XLogP3.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117387867
3-(4-aminobutyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117313250
1-chloro-3-(2-piperazin-1-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117475508
4-chloro-6-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-5-ol
CID 117304611
2-(3-aminopropyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117294086
4-chloro-2-(piperidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117474188
3-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 117321154
4,6-dibutyl-2,3-dihydro-1H-inden-5-ol
CID 154132660
4-(3-aminopropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84787142
2-chloro-4-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117390166
4-chloro-6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1H-inden-5-ol
CID 117382930
2-(2-aminoethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117282549

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117423324) is 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is NCCCCc1cc2c(c(Cl)c1O)CCCCC2.
What is the InChIKey of 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is XIXWEGJCIPQUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c16-14-13-8-3-1-2-6-11(13)10-12(15(14)18)7-4-5-9-17/h10,18H,1-9,17H2.
What are the key properties of 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 267.80 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117423324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).