N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

C16H25N3O2 — CID 133341265

IUPACN-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCN(C)CC1CCN(c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N3O2/c1-4-8-17(3)11-14-7-9-18(12-14)15-6-5-13(2)10-16(15)19(20)21/h5-6,10,14H,4,7-9,11-12H2,1-3H3
InChIKeyXBBNQXOKDZXDMW-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.07
Rot. Bonds6

About N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 133341265) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID133341265
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC NameN-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCN(C)CC1CCN(c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N3O2/c1-4-8-17(3)11-14-7-9-18(12-14)15-6-5-13(2)10-16(15)19(20)21/h5-6,10,14H,4,7-9,11-12H2,1-3H3
InChIKeyXBBNQXOKDZXDMW-UHFFFAOYSA-N
XLogP3.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 133341265) is N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is CCCN(C)CC1CCN(c2ccc(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is XBBNQXOKDZXDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-8-17(3)11-14-7-9-18(12-14)15-6-5-13(2)10-16(15)19(20)21/h5-6,10,14H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 291.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 133341265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).