N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine

C18H22N4O2 — CID 124624696

IUPACN,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
SMILESCN(C)c1ncccc1CN[C@H]1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H22N4O2/c1-21(2)18-14(6-4-10-19-18)12-20-17-7-3-5-13-8-9-15(22(23)24)11-16(13)17/h4,6,8-11,17,20H,3,5,7,12H2,1-2H3/t17-/m0/s1
InChIKeySTFAGFPCQVBMGM-KRWDZBQOSA-N
MW326.40 g/mol
LogP3.22
Rot. Bonds5

About N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine

N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine (PubChem CID 124624696) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
PubChem CID124624696
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
SMILESCN(C)c1ncccc1CN[C@H]1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H22N4O2/c1-21(2)18-14(6-4-10-19-18)12-20-17-7-3-5-13-8-9-15(22(23)24)11-16(13)17/h4,6,8-11,17,20H,3,5,7,12H2,1-2H3/t17-/m0/s1
InChIKeySTFAGFPCQVBMGM-KRWDZBQOSA-N
XLogP3.22
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine?
The IUPAC name of N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine (CID 124624696) is N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine.
What is the SMILES notation for N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine?
The canonical SMILES for N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine is CN(C)c1ncccc1CN[C@H]1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine?
The InChIKey is STFAGFPCQVBMGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21(2)18-14(6-4-10-19-18)12-20-17-7-3-5-13-8-9-15(22(23)24)11-16(13)17/h4,6,8-11,17,20H,3,5,7,12H2,1-2H3/t17-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine?
N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine has a molecular weight of 326.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine is sourced from PubChem (CID 124624696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).