N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate

C19H45N5O2 — CID 91401807

IUPACN'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate
SMILESCCNC(C)NCCCNC.CNCCCNC(C)CCCC(=O)OC
InChIInChI=1S/C11H24N2O2.C8H21N3/c1-10(13-9-5-8-12-2)6-4-7-11(14)15-3;1-4-10-8(2)11-7-5-6-9-3/h10,12-13H,4-9H2,1-3H3;8-11H,4-7H2,1-3H3
InChIKeyDOUXWDSVEKYSJM-UHFFFAOYSA-N
MW375.60 g/mol
LogP1.06
Rot. Bonds16

About N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate

N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate (PubChem CID 91401807) has the molecular formula C19H45N5O2 and a molecular weight of 375.60 g/mol. Its IUPAC name is N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate.

Molecular Properties

Compound NameN'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate
PubChem CID91401807
Molecular FormulaC19H45N5O2
Molecular Weight375.60 g/mol
Exact Mass375.36
IUPAC NameN'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate
SMILESCCNC(C)NCCCNC.CNCCCNC(C)CCCC(=O)OC
InChIInChI=1S/C11H24N2O2.C8H21N3/c1-10(13-9-5-8-12-2)6-4-7-11(14)15-3;1-4-10-8(2)11-7-5-6-9-3/h10,12-13H,4-9H2,1-3H3;8-11H,4-7H2,1-3H3
InChIKeyDOUXWDSVEKYSJM-UHFFFAOYSA-N
XLogP1.06
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(4-methoxy-4-oxobutyl)amino]pentanoic acid
CID 87857187
methyl 3-[4-(ethylamino)pentylsulfonyl]propanoate
CID 64675159
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate
CID 64629341
methyl 5-chloroheptanoate
CID 12772132
methyl 4-[4-[3-(ethylamino)butyl]phenoxy]butanoate
CID 60881948
methyl 21-methyldocosanoate
CID 14178788
methyl 3-(2-methylpentan-3-ylamino)propanoate
CID 43774714
pentan-2-yl 4-(methylamino)butanoate
CID 102982621
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
CID 104891908
dimethyl 2-hydroxyhexanedioate
CID 13448463

Frequently Asked Questions

What is the IUPAC name of N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate?
The IUPAC name of N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate (CID 91401807) is N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate.
What is the SMILES notation for N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate?
The canonical SMILES for N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate is CCNC(C)NCCCNC.CNCCCNC(C)CCCC(=O)OC.
What is the InChIKey of N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate?
The InChIKey is DOUXWDSVEKYSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2.C8H21N3/c1-10(13-9-5-8-12-2)6-4-7-11(14)15-3;1-4-10-8(2)11-7-5-6-9-3/h10,12-13H,4-9H2,1-3H3;8-11H,4-7H2,1-3H3.
What are the key properties of N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate?
N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate has a molecular weight of 375.60 g/mol, XLogP of 1.06, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(ethylamino)ethyl]-N-methylpropane-1,3-diamine;methyl 5-[3-(methylamino)propylamino]hexanoate is sourced from PubChem (CID 91401807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).