[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate

C13H29N3O3 — CID 141268491

IUPAC[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
SMILESCCCCCCCNCNCCCCNOC(=O)O
InChIInChI=1S/C13H29N3O3/c1-2-3-4-5-6-9-14-12-15-10-7-8-11-16-19-13(17)18/h14-16H,2-12H2,1H3,(H,17,18)
InChIKeyVKZXIHIQDHGEAP-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.07
Rot. Bonds14

About [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate

[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate (PubChem CID 141268491) has the molecular formula C13H29N3O3 and a molecular weight of 275.39 g/mol. Its IUPAC name is [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
PubChem CID141268491
Molecular FormulaC13H29N3O3
Molecular Weight275.39 g/mol
Exact Mass275.22
IUPAC Name[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
SMILESCCCCCCCNCNCCCCNOC(=O)O
InChIInChI=1S/C13H29N3O3/c1-2-3-4-5-6-9-14-12-15-10-7-8-11-16-19-13(17)18/h14-16H,2-12H2,1H3,(H,17,18)
InChIKeyVKZXIHIQDHGEAP-UHFFFAOYSA-N
XLogP2.07
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(hexylamino) (Z)-but-2-enedioate
CID 174812524
N,N'-dioctylmethanediamine
CID 175060876
carbonic acid;N-hexylhexan-1-amine
CID 174995198
(pentylamino) acetate
CID 87721742
(hexylamino) octanoate
CID 174754807
calcium;hydride;(octadecylamino) acetate
CID 174640254
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
N-hydroperoxynonan-1-amine
CID 173164442
4-(heptylamino)butyl-methoxyphosphinic acid
CID 155661218
4-[(pentylamino)methylamino]butan-1-ol
CID 138491403
6-(decylamino)hexanamide
CID 13292350

Frequently Asked Questions

What is the IUPAC name of [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate?
The IUPAC name of [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate (CID 141268491) is [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate.
What is the SMILES notation for [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate?
The canonical SMILES for [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate is CCCCCCCNCNCCCCNOC(=O)O.
What is the InChIKey of [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate?
The InChIKey is VKZXIHIQDHGEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3/c1-2-3-4-5-6-9-14-12-15-10-7-8-11-16-19-13(17)18/h14-16H,2-12H2,1H3,(H,17,18).
What are the key properties of [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate?
[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate has a molecular weight of 275.39 g/mol, XLogP of 2.07, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(heptylamino)methylamino]butylamino] hydrogen carbonate is sourced from PubChem (CID 141268491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).