N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine

C18H29NO2 — CID 64998019

IUPACN-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(OC)c(OC)c2)CC(C)(C)C1
InChIInChI=1S/C18H29NO2/c1-6-9-19-13-18(11-17(2,3)12-18)14-7-8-15(20-4)16(10-14)21-5/h7-8,10,19H,6,9,11-13H2,1-5H3
InChIKeyKXXOQFLDSNNDKD-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.76
Rot. Bonds7

About N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine

N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine (PubChem CID 64998019) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine
PubChem CID64998019
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(OC)c(OC)c2)CC(C)(C)C1
InChIInChI=1S/C18H29NO2/c1-6-9-19-13-18(11-17(2,3)12-18)14-7-8-15(20-4)16(10-14)21-5/h7-8,10,19H,6,9,11-13H2,1-5H3
InChIKeyKXXOQFLDSNNDKD-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-methoxy-4-methylphenyl)spiro[3.4]octan-2-yl]methyl]ethanamine
CID 65003229
N-[[5-(2-methoxyphenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008448
2-methoxy-N-[[1-(2-methoxy-5-methylphenyl)-3,3-dimethylcyclobutyl]methyl]ethanamine
CID 64997529
N-[[1-(3-methoxy-4-methylphenyl)cyclopropyl]methyl]ethanamine
CID 62595893
N-[[1-(2-methoxyphenyl)cyclopent-3-en-1-yl]methyl]propan-1-amine
CID 65353202
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
N-[[1-(4-methoxyphenyl)cycloheptyl]methyl]propan-1-amine
CID 63516352
N-[[1-(3,4-dimethylphenyl)-3-ethylcyclobutyl]methyl]propan-1-amine
CID 64999693
N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
CID 65353147
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
N-[[5-(3-methoxy-4-methylphenyl)spiro[2.3]hexan-5-yl]methyl]-2-methylpropan-2-amine
CID 65008450
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine (CID 64998019) is N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine is CCCNCC1(c2ccc(OC)c(OC)c2)CC(C)(C)C1.
What is the InChIKey of N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine?
The InChIKey is KXXOQFLDSNNDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-9-19-13-18(11-17(2,3)12-18)14-7-8-15(20-4)16(10-14)21-5/h7-8,10,19H,6,9,11-13H2,1-5H3.
What are the key properties of N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine?
N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 64998019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).