4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline

C16H25N3O — CID 170049377

IUPAC4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline
SMILESCOCCN1CC2CC(C1)CN(c1ccc(N)cc1)C2
InChIInChI=1S/C16H25N3O/c1-20-7-6-18-9-13-8-14(10-18)12-19(11-13)16-4-2-15(17)3-5-16/h2-5,13-14H,6-12,17H2,1H3
InChIKeySIIDRQKFMLYVLO-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.67
Rot. Bonds4

About 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline

4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline (PubChem CID 170049377) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline.

Molecular Properties

Compound Name4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline
PubChem CID170049377
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline
SMILESCOCCN1CC2CC(C1)CN(c1ccc(N)cc1)C2
InChIInChI=1S/C16H25N3O/c1-20-7-6-18-9-13-8-14(10-18)12-19(11-13)16-4-2-15(17)3-5-16/h2-5,13-14H,6-12,17H2,1H3
InChIKeySIIDRQKFMLYVLO-UHFFFAOYSA-N
XLogP1.67
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane
CID 98469877
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-(3-ethoxy-4-methoxypyrrolidin-1-yl)aniline
CID 121203946
S-[1-(2-methoxyethyl)azetidin-3-yl]thiohydroxylamine
CID 137403081
1-(2-methoxyethyl)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine
CID 86788240
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
(2R,6S)-4-(4-ethylsulfonylphenyl)-1-(2-methoxyethyl)-2,6-dimethylpiperazine
CID 99790188
(3R,4R)-1-(2-methoxyethyl)-3,4-diphenylpyrrolidine
CID 101077579
5-[4-(2-methoxyethyl)piperazin-1-yl]pyridin-2-amine
CID 43461954
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
CID 106453577

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline?
The IUPAC name of 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline (CID 170049377) is 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline.
What is the SMILES notation for 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline?
The canonical SMILES for 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline is COCCN1CC2CC(C1)CN(c1ccc(N)cc1)C2.
What is the InChIKey of 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline?
The InChIKey is SIIDRQKFMLYVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-7-6-18-9-13-8-14(10-18)12-19(11-13)16-4-2-15(17)3-5-16/h2-5,13-14H,6-12,17H2,1H3.
What are the key properties of 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline?
4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]aniline is sourced from PubChem (CID 170049377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).