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

C14H18ClNO — CID 117382858

IUPAC4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNC1(c2c(O)c(Cl)cc3c2CCCCC3)CC1
InChIInChI=1S/C14H18ClNO/c15-11-8-9-4-2-1-3-5-10(9)12(13(11)17)14(16)6-7-14/h8,17H,1-7,16H2
InChIKeyZSMLLPSTJYDBTL-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.26
Rot. Bonds1

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

4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117382858) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117382858
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESNC1(c2c(O)c(Cl)cc3c2CCCCC3)CC1
InChIInChI=1S/C14H18ClNO/c15-11-8-9-4-2-1-3-5-10(9)12(13(11)17)14(16)6-7-14/h8,17H,1-7,16H2
InChIKeyZSMLLPSTJYDBTL-UHFFFAOYSA-N
XLogP3.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117382858) is 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is NC1(c2c(O)c(Cl)cc3c2CCCCC3)CC1.
What is the InChIKey of 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is ZSMLLPSTJYDBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-11-8-9-4-2-1-3-5-10(9)12(13(11)17)14(16)6-7-14/h8,17H,1-7,16H2.
What are the key properties of 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 251.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminocyclopropyl)-2-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117382858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).