2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol

C29H43ClN2O3 — CID 22878010

IUPAC2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(Cl)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C29H43ClN2O3/c1-4-18-32(24-11-12-25-23(21-24)10-14-28(34-2)29(25)35-3)19-8-6-5-7-16-31-17-15-22-9-13-27(33)26(30)20-22/h9-10,13-14,20,24,31,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1
InChIKeyBWWUBTJMQGWZLB-DEOSSOPVSA-N
MW503.13 g/mol
LogP6.02
Rot. Bonds15

About 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol

2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol (PubChem CID 22878010) has the molecular formula C29H43ClN2O3 and a molecular weight of 503.13 g/mol. Its IUPAC name is 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
PubChem CID22878010
Molecular FormulaC29H43ClN2O3
Molecular Weight503.13 g/mol
Exact Mass502.30
IUPAC Name2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(Cl)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C29H43ClN2O3/c1-4-18-32(24-11-12-25-23(21-24)10-14-28(34-2)29(25)35-3)19-8-6-5-7-16-31-17-15-22-9-13-27(33)26(30)20-22/h9-10,13-14,20,24,31,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1
InChIKeyBWWUBTJMQGWZLB-DEOSSOPVSA-N
XLogP6.02
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol (CID 22878010) is 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol is CCCN(CCCCCCNCCc1ccc(O)c(Cl)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.
What is the InChIKey of 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol?
The InChIKey is BWWUBTJMQGWZLB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H43ClN2O3/c1-4-18-32(24-11-12-25-23(21-24)10-14-28(34-2)29(25)35-3)19-8-6-5-7-16-31-17-15-22-9-13-27(33)26(30)20-22/h9-10,13-14,20,24,31,33H,4-8,11-12,15-19,21H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol?
2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol has a molecular weight of 503.13 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol is sourced from PubChem (CID 22878010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).