1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

C12H28N4O3 — CID 123941937

IUPAC1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)NC(C(C)C)C(O)N1CCCC1C(N)N
InChIInChI=1S/C12H28N4O3/c1-7(2)9(15-12(18)19-3)11(17)16-6-4-5-8(16)10(13)14/h7-12,15,17-18H,4-6,13-14H2,1-3H3
InChIKeyIHTXIYYMZATGHS-UHFFFAOYSA-N
MW276.38 g/mol
LogP-1.45
Rot. Bonds7

About 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (PubChem CID 123941937) has the molecular formula C12H28N4O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
PubChem CID123941937
Molecular FormulaC12H28N4O3
Molecular Weight276.38 g/mol
Exact Mass276.22
IUPAC Name1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)NC(C(C)C)C(O)N1CCCC1C(N)N
InChIInChI=1S/C12H28N4O3/c1-7(2)9(15-12(18)19-3)11(17)16-6-4-5-8(16)10(13)14/h7-12,15,17-18H,4-6,13-14H2,1-3H3
InChIKeyIHTXIYYMZATGHS-UHFFFAOYSA-N
XLogP-1.45
TPSA117.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluoropyrrolidin-1-yl)-2-[[hydroxy(methoxy)methyl]amino]-3-methylpentan-1-ol
CID 123492064
(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
CID 66837370
(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol
CID 66837371
1-[2-Aminoethyl(propyl)amino]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
CID 123219191
1-[2-[Amino(methylamino)methyl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]ethanol
CID 123849039
1-(2-Ethylpyrrolidin-1-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 139429163
(2S)-2-[(1,5-dimethylpyrrolidin-3-yl)amino]-3-methylbutan-1-ol
CID 81343853
2-[(1,5-Dimethylpyrrolidin-3-yl)amino]-3-methylbutan-1-ol
CID 81468485
2-[2-(3-Methylbutoxy)ethyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618102
3-Methyl-2-(pyrrolidin-2-ylmethylamino)butan-1-ol
CID 106638771
2-[(1-Methoxy-3-methylbutan-2-yl)-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 113855626

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (CID 123941937) is 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is COC(O)NC(C(C)C)C(O)N1CCCC1C(N)N.
What is the InChIKey of 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is IHTXIYYMZATGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O3/c1-7(2)9(15-12(18)19-3)11(17)16-6-4-5-8(16)10(13)14/h7-12,15,17-18H,4-6,13-14H2,1-3H3.
What are the key properties of 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 276.38 g/mol, XLogP of -1.45, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diaminomethyl)pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123941937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).