(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride

C25H38ClNO — CID 44723726

IUPAC(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride
SMILESCCCCCN(CCCCC)C(O)c1cc2c(c3ccccc13)CCCC2.Cl
InChIInChI=1S/C25H37NO.ClH/c1-3-5-11-17-26(18-12-6-4-2)25(27)24-19-20-13-7-8-14-21(20)22-15-9-10-16-23(22)24;/h9-10,15-16,19,25,27H,3-8,11-14,17-18H2,1-2H3;1H
InChIKeyVVQDKNBRHARSQE-UHFFFAOYSA-N
MW404.04 g/mol
LogP6.81
Rot. Bonds10

About (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride

(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride (PubChem CID 44723726) has the molecular formula C25H38ClNO and a molecular weight of 404.04 g/mol. Its IUPAC name is (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride
PubChem CID44723726
Molecular FormulaC25H38ClNO
Molecular Weight404.04 g/mol
Exact Mass403.26
IUPAC Name(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride
SMILESCCCCCN(CCCCC)C(O)c1cc2c(c3ccccc13)CCCC2.Cl
InChIInChI=1S/C25H37NO.ClH/c1-3-5-11-17-26(18-12-6-4-2)25(27)24-19-20-13-7-8-14-21(20)22-15-9-10-16-23(22)24;/h9-10,15-16,19,25,27H,3-8,11-14,17-18H2,1-2H3;1H
InChIKeyVVQDKNBRHARSQE-UHFFFAOYSA-N
XLogP6.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.04
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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SN 1796
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CID 44358027

Frequently Asked Questions

What is the IUPAC name of (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride?
The IUPAC name of (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride (CID 44723726) is (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride.
What is the SMILES notation for (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride?
The canonical SMILES for (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride is CCCCCN(CCCCC)C(O)c1cc2c(c3ccccc13)CCCC2.Cl.
What is the InChIKey of (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride?
The InChIKey is VVQDKNBRHARSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO.ClH/c1-3-5-11-17-26(18-12-6-4-2)25(27)24-19-20-13-7-8-14-21(20)22-15-9-10-16-23(22)24;/h9-10,15-16,19,25,27H,3-8,11-14,17-18H2,1-2H3;1H.
What are the key properties of (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride?
(dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride has a molecular weight of 404.04 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (dipentylamino)-(1,2,3,4-tetrahydrophenanthren-9-yl)methanol;hydrochloride is sourced from PubChem (CID 44723726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).