3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine

C19H29N3O2 — CID 68624835

IUPAC3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine
SMILESCC(CCN)(C1CCNCC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C19H29N3O2/c1-19(8-9-20,16-6-10-21-11-7-16)17-4-2-14-3-5-18(22(23)24)13-15(14)12-17/h3,5,13,16-17,21H,2,4,6-12,20H2,1H3
InChIKeyBXHNNOBITDFCDE-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.05
Rot. Bonds5

About 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine

3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine (PubChem CID 68624835) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine.

Molecular Properties

Compound Name3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine
PubChem CID68624835
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine
SMILESCC(CCN)(C1CCNCC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C19H29N3O2/c1-19(8-9-20,16-6-10-21-11-7-16)17-4-2-14-3-5-18(22(23)24)13-15(14)12-17/h3,5,13,16-17,21H,2,4,6-12,20H2,1H3
InChIKeyBXHNNOBITDFCDE-UHFFFAOYSA-N
XLogP3.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090
tert-butyl-dimethyl-[(6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]silane
CID 23377906

Frequently Asked Questions

What is the IUPAC name of 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine?
The IUPAC name of 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine (CID 68624835) is 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine.
What is the SMILES notation for 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine?
The canonical SMILES for 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine is CC(CCN)(C1CCNCC1)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine?
The InChIKey is BXHNNOBITDFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(8-9-20,16-6-10-21-11-7-16)17-4-2-14-3-5-18(22(23)24)13-15(14)12-17/h3,5,13,16-17,21H,2,4,6-12,20H2,1H3.
What are the key properties of 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine?
3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine has a molecular weight of 331.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-piperidin-4-ylbutan-1-amine is sourced from PubChem (CID 68624835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).