2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride

C18H32ClNO3 — CID 45263996

IUPAC2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride
SMILESCCCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C18H31NO3.ClH/c1-4-5-6-7-8-9-10-11-19-14-15-12-16(21-2)18(20)17(13-15)22-3;/h12-13,19-20H,4-11,14H2,1-3H3;1H
InChIKeyRTLAVIRUSJNYHV-UHFFFAOYSA-N
MW345.91 g/mol
LogP4.67
Rot. Bonds12

About 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride

2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride (PubChem CID 45263996) has the molecular formula C18H32ClNO3 and a molecular weight of 345.91 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride
PubChem CID45263996
Molecular FormulaC18H32ClNO3
Molecular Weight345.91 g/mol
Exact Mass345.21
IUPAC Name2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride
SMILESCCCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C18H31NO3.ClH/c1-4-5-6-7-8-9-10-11-19-14-15-12-16(21-2)18(20)17(13-15)22-3;/h12-13,19-20H,4-11,14H2,1-3H3;1H
InChIKeyRTLAVIRUSJNYHV-UHFFFAOYSA-N
XLogP4.67
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 5311093
CID 5311093
CID 2998
CID 2998
CID 6449767
CID 6449767
CID 25245053
CID 25245053
CID 5316427
CID 5316427
CID 169252
CID 169252
CID 65772
CID 65772
CID 138365
CID 138365
CID 31513
CID 31513
CID 160785
CID 160785
CID 5808649
CID 5808649
CID 253994
CID 253994

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride (CID 45263996) is 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride is CCCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride?
The InChIKey is RTLAVIRUSJNYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3.ClH/c1-4-5-6-7-8-9-10-11-19-14-15-12-16(21-2)18(20)17(13-15)22-3;/h12-13,19-20H,4-11,14H2,1-3H3;1H.
What are the key properties of 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride?
2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride has a molecular weight of 345.91 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(nonylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 45263996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).