(3S)-N-heptyl-1-methylpyrrolidin-3-amine

C12H26N2 — CID 143197817

IUPAC(3S)-N-heptyl-1-methylpyrrolidin-3-amine
SMILESCCCCCCCN[C@H]1CCN(C)C1
InChIInChI=1S/C12H26N2/c1-3-4-5-6-7-9-13-12-8-10-14(2)11-12/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyZTIRAYAHAYFICK-LBPRGKRZSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds7

About (3S)-N-heptyl-1-methylpyrrolidin-3-amine

(3S)-N-heptyl-1-methylpyrrolidin-3-amine (PubChem CID 143197817) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is (3S)-N-heptyl-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-heptyl-1-methylpyrrolidin-3-amine
PubChem CID143197817
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name(3S)-N-heptyl-1-methylpyrrolidin-3-amine
SMILESCCCCCCCN[C@H]1CCN(C)C1
InChIInChI=1S/C12H26N2/c1-3-4-5-6-7-9-13-12-8-10-14(2)11-12/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyZTIRAYAHAYFICK-LBPRGKRZSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-1-methylpyrrolidin-3-amine
CID 61462127
(3R)-1-methyl-N-propylpyrrolidin-3-amine
CID 93285609
N,N'-bis(1-methylpiperidin-4-yl)hexane-1,6-diamine
CID 4712087
N-(3-cyclopentylpropyl)-1-methylpyrrolidin-3-amine
CID 103748169
1-cyclopropyl-N-heptylpiperidin-4-amine
CID 43747044
ethane;N-ethyl-1-methylpyrrolidin-3-amine
CID 145338055
1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine
CID 167067670
6-[(1-methylpiperidin-4-yl)amino]hexan-1-ol
CID 115906765
N-(1-methylpyrrolidin-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 115206314
1-[4-(hexylamino)piperidin-1-yl]ethanone
CID 43222793
5-(hexylamino)-1-methylpiperidin-2-one
CID 64654704
N-methyl-4-[(1-methylpyrrolidin-3-yl)amino]butanamide
CID 63892267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-heptyl-1-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-heptyl-1-methylpyrrolidin-3-amine (CID 143197817) is (3S)-N-heptyl-1-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-heptyl-1-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-heptyl-1-methylpyrrolidin-3-amine is CCCCCCCN[C@H]1CCN(C)C1.
What is the InChIKey of (3S)-N-heptyl-1-methylpyrrolidin-3-amine?
The InChIKey is ZTIRAYAHAYFICK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26N2/c1-3-4-5-6-7-9-13-12-8-10-14(2)11-12/h12-13H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-N-heptyl-1-methylpyrrolidin-3-amine?
(3S)-N-heptyl-1-methylpyrrolidin-3-amine has a molecular weight of 198.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-heptyl-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 143197817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).